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3DMET: B05236
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| Entry |
B05236 |
| Name |
Spirodilactone |
| Formula |
C11H8O4 |
| Weight |
204.0423 |
| Canonical SMILES |
O=C1CCC2(O1)OC(=O)c3ccccc32 |
| InChI |
1/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2 |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
204.1809949
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| LogP(o/w) |
2.413
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| SlogP |
1.6583
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| LogS |
-2.58567
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| SMR |
4.89785
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| TPSA (A2) |
52.6
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| Number of rings |
3
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| Number of atoms |
23
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| Chiral atoms |
1
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| H-bond acceptor |
2
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| H-bond donor |
0
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
15
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| Number of bonds |
25
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| Single bonds |
17
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| Rotatable single bonds |
0
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
177.625
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| ASA (A2) |
370.8339233
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| VSA (A2) |
198.1268565
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| Density |
1.149505953
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| Diameter |
7
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| Dipole (debye) |
1.281948677
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| Globularity |
0.115805226
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| Potential energy (kcal/mol) |
28.16924997
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| angle bend energy |
17.43827771
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| electrostatic energy |
-13.29700982
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| non-bond energy |
2.439488342
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| out-of-plane energy |
0.00676693579
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| solvation energy |
-10.93242723
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| bond stretch-bend energy |
0.778212431
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| torsion energy |
3.430346248
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| Van del Waals energy |
15.73649816
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Undefined chiral atoms
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