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| SMILES: | OC1CCC23C(CCC4C2(CCC2(C)C4(CCC2C(CCC=C(C)C)C)C)C3)C1(C)C |
| InChI: | InChI=1/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22+,23-,24-,25-,27+,28-,29+,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=204.175 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.729 g/mol | logS: -11.4671 | SlogP: 8.1689 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0879735 | Sterimol/B1: 2.88002 | Sterimol/B2: 3.38632 | Sterimol/B3: 4.10367 | |||
| Sterimol/B4: 8.7941 | Sterimol/L: 17.8019 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.759 | Positive charged surface: 504.696 | Negative charged surface: 190.064 | Volume: 472.25 | |||
| Hydrophobic surface: 564.943 | Hydrophilic surface: 129.816 | |||||
| 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.