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3DMET: B01946
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| Entry |
B01946 |
| Name |
(S)-3-Hydroxyisobutyrate |
| Formula |
C4H8O3 |
| Weight |
104.0473 |
| Canonical SMILES |
C[C@@H](CO)C(=O)O |
| InChI |
1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 |
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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 |
104.1049975
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| LogP(o/w) |
-0.441
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| SlogP |
-0.3006
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| LogS |
0.53247
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| SMR |
2.38856
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| TPSA (A2) |
57.53
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| Number of rings |
0
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| Number of atoms |
15
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| Chiral atoms |
1
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| H-bond acceptor |
3
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| H-bond donor |
3
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
7
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| Number of bonds |
14
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| Single bonds |
13
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| Rotatable single bonds |
2
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
98.5
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| ASA (A2) |
270.9063688
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| VSA (A2) |
131.198448
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| Density |
1.056903529
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| Diameter |
4
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| Dipole (debye) |
0.1838013273
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| Globularity |
0.1728327029
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| Potential energy (kcal/mol) |
-3.542039591
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| angle bend energy |
2.697555786
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| electrostatic energy |
-14.72472327
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| non-bond energy |
-9.992527526
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| out-of-plane energy |
0.0002215916248
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| solvation energy |
-11.23971966
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| bond stretch-bend energy |
0.1900266138
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| torsion energy |
0.9947336693
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| Van del Waals energy |
4.732195741
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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 |
Completely same chiraliry
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