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| SMILES: | OC1CC2=CC=C3C4CCC(C(\C=C\CC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,18-19,21,23-25,28H,7,11-17H2,1-5H3/b8-6+/t19-,21+,23-,24+,25+,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=159.827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.632 g/mol | logS: -9.09009 | SlogP: 7.0848 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0625145 | Sterimol/B1: 2.3145 | Sterimol/B2: 3.40696 | Sterimol/B3: 5.64549 | |||
| Sterimol/B4: 5.82461 | Sterimol/L: 20.6845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.594 | Positive charged surface: 493.061 | Negative charged surface: 177.534 | Volume: 422.625 | |||
| Hydrophobic surface: 533.19 | Hydrophilic surface: 137.404 | |||||
| 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.