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| SMILES: | O1C(CCCC(=O)[O-])C1\C=C/C=C\C=C\C=C\C(O)CCCCC |
| InChI: | InChI=1/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4+,7-5-,13-9+,14-10-/t17-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=18.7139 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.448 g/mol | logS: -5.57295 | SlogP: 2.84 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0224341 | Sterimol/B1: 2.65357 | Sterimol/B2: 3.12483 | Sterimol/B3: 4.18606 | |||
| Sterimol/B4: 6.28045 | Sterimol/L: 25.3512 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.739 | Positive charged surface: 463.071 | Negative charged surface: 263.668 | Volume: 361.625 | |||
| Hydrophobic surface: 538.976 | Hydrophilic surface: 187.763 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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