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| SMILES: | OC1CCC2(C(CCC3C2=CCC2(C4CCC(C(C)C)C4(CCC23C)C)C)C1(C)C)C |
| InChI: | InChI=1/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22-,23+,24+,25+,27-,28-,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=235.102 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.729 g/mol | logS: -10.8402 | SlogP: 8.0248 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0991076 | Sterimol/B1: 3.42596 | Sterimol/B2: 4.09536 | Sterimol/B3: 4.85997 | |||
| Sterimol/B4: 5.09216 | Sterimol/L: 18.1888 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.19 | Positive charged surface: 477.62 | Negative charged surface: 167.569 | Volume: 466 | |||
| Hydrophobic surface: 485.793 | Hydrophilic surface: 159.397 | |||||
| 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.