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| SMILES: | O=C1CC2C(CCC3C4(CCC5(C(CC(CC5)(C)C)C4(CCC23C)C)C)C)(C)C1C |
| InChI: | InChI=1/C29H48O/c1-19-20(30)17-22-26(19,5)10-9-21-27(22,6)14-16-29(8)23-18-24(2,3)11-12-25(23,4)13-15-28(21,29)7/h19,21-23H,9-18H2,1-8H3/t19-,21+,22+,23-,25+,26+,27-,28+,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=305.673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.702 g/mol | logS: -11.8818 | SlogP: 8.0669 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144704 | Sterimol/B1: 3.12404 | Sterimol/B2: 4.40488 | Sterimol/B3: 5.05406 | |||
| Sterimol/B4: 5.15427 | Sterimol/L: 16.7715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.144 | Positive charged surface: 422.95 | Negative charged surface: 189.193 | Volume: 444.25 | |||
| Hydrophobic surface: 455.032 | Hydrophilic surface: 157.112 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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.