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| SMILES: | OC1CCC2(C(CCC3=C2CCC2(C)C(CCC23C)(C(CCC=C(C)C)C)C)C1(C)C)C |
| InChI: | InChI=1/C31H52O/c1-21(2)11-10-12-22(3)29(7)19-20-30(8)24-13-14-25-27(4,5)26(32)16-17-28(25,6)23(24)15-18-31(29,30)9/h11,22,25-26,32H,10,12-20H2,1-9H3/t22-,25+,26+,28-,29-,30+,31-/m1/s1 |
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Potential Energy Epot(MMFF94)=221.549 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.756 g/mol | logS: -10.5504 | SlogP: 8.8692 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105906 | Sterimol/B1: 2.36089 | Sterimol/B2: 3.03805 | Sterimol/B3: 6.30818 | |||
| Sterimol/B4: 6.39834 | Sterimol/L: 20.4653 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.295 | Positive charged surface: 506.658 | Negative charged surface: 201.638 | Volume: 490.125 | |||
| Hydrophobic surface: 561.701 | Hydrophilic surface: 146.594 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.