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| SMILES: | O=C1CCC2(C(=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(CC)CC)C |
| InChI: | InChI=1/C31H52O/c1-8-31(9-2)27-16-13-23-25-15-14-24(22(5)12-10-11-21(3)4)29(25,6)19-17-26(23)30(27,7)20-18-28(31)32/h16,21-26H,8-15,17-20H2,1-7H3/t22-,23+,24+,25+,26-,29-,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=219.071 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.756 g/mol | logS: -11.985 | SlogP: 9.0132 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0820129 | Sterimol/B1: 2.51295 | Sterimol/B2: 4.24744 | Sterimol/B3: 4.75837 | |||
| Sterimol/B4: 8.53869 | Sterimol/L: 20.8542 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.455 | Positive charged surface: 524.819 | Negative charged surface: 201.636 | Volume: 491.375 | |||
| Hydrophobic surface: 579.859 | Hydrophilic surface: 146.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.