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| SMILES: | O(C)C1C=C2C(C3CCC(C(CCC(OC)=O)C)C13C)CCC1CC(O)CCC12C |
| InChI: | InChI=1/C26H42O4/c1-16(6-11-24(28)30-5)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,2)22(19)15-23(29-4)26(20,21)3/h15-21,23,27H,6-14H2,1-5H3/t16-,17-,18+,19+,20-,21-,23-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=178.913 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.618 g/mol | logS: -5.99207 | SlogP: 5.1405 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.138696 | Sterimol/B1: 3.37603 | Sterimol/B2: 3.70524 | Sterimol/B3: 5.05965 | |||
| Sterimol/B4: 7.9749 | Sterimol/L: 17.431 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.394 | Positive charged surface: 527.962 | Negative charged surface: 138.432 | Volume: 427.75 | |||
| Hydrophobic surface: 529.172 | Hydrophilic surface: 137.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.