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| SMILES: | OC1CC2CC=C3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=168.821 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.718 g/mol | logS: -11.0539 | SlogP: 8.0248 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0720893 | Sterimol/B1: 2.50959 | Sterimol/B2: 4.04299 | Sterimol/B3: 4.68639 | |||
| Sterimol/B4: 6.43129 | Sterimol/L: 20.4877 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.168 | Positive charged surface: 527.508 | Negative charged surface: 178.66 | Volume: 465 | |||
| Hydrophobic surface: 547.626 | Hydrophilic surface: 158.542 | |||||
| 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.