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3DMET: B00285
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
78.114
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| LogP(o/w) |
1.906
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| SlogP |
1.6866
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| LogS |
-1.38488
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| SMR |
2.6442
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| TPSA (A2) |
0
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| Number of rings |
1
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| Number of atoms |
12
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| Chiral atoms |
0
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| H-bond acceptor |
0
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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 |
6
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| Number of bonds |
12
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| Single bonds |
6
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| Rotatable single bonds |
0
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
92.125
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| ASA (A2) |
248.521
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| VSA (A2) |
113.082
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| Density |
0.847913
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| Diameter |
3
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| Dipole (debye) |
0
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| Globularity |
0
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| Potential energy (kcal/mol) |
15.2073
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| angle bend energy |
0.0485599
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| electrostatic energy |
2.03655
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| non-bond energy |
13.9581
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| out-of-plane energy |
0
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| solvation energy |
-2.79901
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| bond stretch-bend energy |
-0.120553
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| torsion energy |
-3.90799e-14
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| Van del Waals energy |
11.9216
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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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| status |
Completely same chiraliry
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