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| SMILES: | O=C1C2CC(=O)CCC2(C2C(C3CCC(C(CCCC(C)C)C)C3(CC2)C)C1)C |
| InChI: | InChI=1/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-18,20-24H,6-16H2,1-5H3/t18-,20+,21-,22-,23+,24+,26+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=198.905 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.647 g/mol | logS: -9.50291 | SlogP: 6.8558 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168586 | Sterimol/B1: 2.44795 | Sterimol/B2: 3.41778 | Sterimol/B3: 5.43387 | |||
| Sterimol/B4: 9.22337 | Sterimol/L: 14.4163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.929 | Positive charged surface: 461.373 | Negative charged surface: 195.556 | Volume: 429.25 | |||
| Hydrophobic surface: 492.773 | Hydrophilic surface: 164.156 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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.