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| SMILES: | O(C(=O)CCC(=O)[O-])C1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/p-1/t16-,17-,18+,19-,20-,21+,24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.5984 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.566 g/mol | logS: -6.83479 | SlogP: 3.6762 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0764792 | Sterimol/B1: 2.48334 | Sterimol/B2: 3.51335 | Sterimol/B3: 5.10181 | |||
| Sterimol/B4: 7.05813 | Sterimol/L: 21.2562 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.739 | Positive charged surface: 473.015 | Negative charged surface: 212.724 | Volume: 418.25 | |||
| Hydrophobic surface: 506.866 | Hydrophilic surface: 178.873 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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