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| SMILES: | O=C1CC2CC=C3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C29H48O/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/h11,19-22,25-27H,7-10,12-18H2,1-6H3/t20-,21+,22-,25-,26+,27+,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=177.307 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.702 g/mol | logS: -10.9481 | SlogP: 8.233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0634465 | Sterimol/B1: 2.57396 | Sterimol/B2: 3.20321 | Sterimol/B3: 5.07505 | |||
| Sterimol/B4: 6.15171 | Sterimol/L: 20.0723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.373 | Positive charged surface: 489.598 | Negative charged surface: 194.775 | Volume: 456.875 | |||
| Hydrophobic surface: 540.248 | Hydrophilic surface: 144.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.