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| SMILES: | FC1CC(O)C\C(=C/C=C/2\C3CCC(C(CCCC(C)C)C)C3(CCC\2)C)\C1=C |
| InChI: | InChI=1/C27H43FO/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(29)17-26(28)20(22)4/h11-12,18-19,23-26,29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=166.422 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.638 g/mol | logS: -10.2736 | SlogP: 7.9869 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104845 | Sterimol/B1: 3.04571 | Sterimol/B2: 3.30847 | Sterimol/B3: 5.96694 | |||
| Sterimol/B4: 9.26466 | Sterimol/L: 18.0495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.35 | Positive charged surface: 512.182 | Negative charged surface: 203.167 | Volume: 438.625 | |||
| Hydrophobic surface: 536.883 | Hydrophilic surface: 178.467 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.