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| SMILES: | O1C(C)(C)C1CC\C(=C\CC\C(=C\CC\C=C(\CC\C=C(\CC=C)/CC\C=C\C)/C )\C)\C |
| InChI: | InChI=1/C31H50O/c1-8-10-11-22-29(16-9-2)23-15-21-27(4)18-13-12-17-26(3)19-14-20-28(5)24-25-30-31(6,7)32-30/h8-10,17-18,20,23,30H,2,11-16,19,21-22,24-25H2,1,3-7H3/b10-8+,26-17+,27-18-,28-20+,29-23+/t30-/m1/s1 |
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Potential Energy Epot(MMFF94)=107.491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.74 g/mol | logS: -10.4868 | SlogP: 9.9823 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0764862 | Sterimol/B1: 1.969 | Sterimol/B2: 2.9303 | Sterimol/B3: 6.89546 | |||
| Sterimol/B4: 13.994 | Sterimol/L: 20.895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 949.897 | Positive charged surface: 648.439 | Negative charged surface: 301.458 | Volume: 530.125 | |||
| Hydrophobic surface: 823.547 | Hydrophilic surface: 126.35 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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: no related molecules available.