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| SMILES: | O=C1C2C3CCC(C(CCCC(C)C)C)C3(CCC2C2(C(=C1)C=CCC2)C)C |
| InChI: | InChI=1/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3/t19-,21+,22-,23+,25+,26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=158.114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.632 g/mol | logS: -10.3462 | SlogP: 7.3729 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0865976 | Sterimol/B1: 2.32776 | Sterimol/B2: 3.19036 | Sterimol/B3: 4.14456 | |||
| Sterimol/B4: 8.42497 | Sterimol/L: 17.8905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.509 | Positive charged surface: 474.826 | Negative charged surface: 183.682 | Volume: 420.5 | |||
| Hydrophobic surface: 532.242 | Hydrophilic surface: 126.267 | |||||
| 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.