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| SMILES: | OC1CC2=CCC3C4CCC(C(CCC(C(C)C)=C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C28H46O/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/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24-,25+,26-,27+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=177.236 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.675 g/mol | logS: -10.3147 | SlogP: 7.5548 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0658419 | Sterimol/B1: 2.27329 | Sterimol/B2: 3.4648 | Sterimol/B3: 5.31068 | |||
| Sterimol/B4: 5.42261 | Sterimol/L: 18.8176 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.649 | Positive charged surface: 492.802 | Negative charged surface: 180.848 | Volume: 444.875 | |||
| Hydrophobic surface: 512.051 | Hydrophilic surface: 161.598 | |||||
| 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.