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| SMILES: | OC1CCC2(C(CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1C)C |
| InChI: | InChI=1/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,27+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=162.312 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.691 g/mol | logS: -10.2253 | SlogP: 7.6347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0604057 | Sterimol/B1: 2.48348 | Sterimol/B2: 3.26675 | Sterimol/B3: 5.48567 | |||
| Sterimol/B4: 5.99469 | Sterimol/L: 20.9219 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.924 | Positive charged surface: 528.253 | Negative charged surface: 163.671 | Volume: 449.25 | |||
| Hydrophobic surface: 542.649 | Hydrophilic surface: 149.275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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.