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| SMILES: | O=C1C(C2CCC3(C(CCC4C5C(CCC34C)(CCC5C(C)C)C)C2(CC1C=O)C)C)(C) C |
| InChI: | InChI=1/C31H50O2/c1-19(2)21-11-13-28(5)15-16-30(7)22(25(21)28)9-10-24-29(6)17-20(18-32)26(33)27(3,4)23(29)12-14-31(24,30)8/h18-25H,9-17H2,1-8H3/t20-,21-,22-,23-,24-,25-,28-,29-,30+,31-/m0/s1 |
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Potential Energy Epot(MMFF94)=309.179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.739 g/mol | logS: -11.9907 | SlogP: 7.7379 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.143488 | Sterimol/B1: 2.81226 | Sterimol/B2: 3.09106 | Sterimol/B3: 5.71959 | |||
| Sterimol/B4: 7.23891 | Sterimol/L: 16.1308 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.684 | Positive charged surface: 445.622 | Negative charged surface: 211.062 | Volume: 478.25 | |||
| Hydrophobic surface: 463.718 | Hydrophilic surface: 192.966 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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
