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| SMILES: | O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)[O-] |
| InChI: | InChI=1/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=15.6528 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.48 g/mol | logS: -4.13271 | SlogP: 3.1696 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.029551 | Sterimol/B1: 2.56218 | Sterimol/B2: 4.07689 | Sterimol/B3: 4.12388 | |||
| Sterimol/B4: 9.02279 | Sterimol/L: 22.1611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.593 | Positive charged surface: 510.549 | Negative charged surface: 196.044 | Volume: 366 | |||
| Hydrophobic surface: 508.348 | Hydrophilic surface: 198.245 | |||||
| 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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