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| SMILES: | OC1CC2=CC=C3C4CCC(C(\C=C\C(C(C)C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22+,24+,25+,26-,27+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=180.479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.659 g/mol | logS: -9.60531 | SlogP: 7.3308 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125487 | Sterimol/B1: 3.89756 | Sterimol/B2: 3.92826 | Sterimol/B3: 3.97457 | |||
| Sterimol/B4: 8.77199 | Sterimol/L: 15.773 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.115 | Positive charged surface: 479.826 | Negative charged surface: 173.289 | Volume: 438.125 | |||
| Hydrophobic surface: 503.599 | Hydrophilic surface: 149.516 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.