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| SMILES: | OC1CC2CCC3C(CCC4(C3=CCC4C(CCC(C(C)C)C)C)C)C2(CC1)C |
| InChI: | InChI=1/C28H48O/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/h12,18-24,26,29H,7-11,13-17H2,1-6H3/t19-,20+,21+,22+,23-,24+,26-,27+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=196.415 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.691 g/mol | logS: -10.5387 | SlogP: 7.6347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110383 | Sterimol/B1: 3.01804 | Sterimol/B2: 3.60073 | Sterimol/B3: 5.33323 | |||
| Sterimol/B4: 7.28712 | Sterimol/L: 18.6232 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.164 | Positive charged surface: 505.03 | Negative charged surface: 177.134 | Volume: 447.625 | |||
| Hydrophobic surface: 516.443 | Hydrophilic surface: 165.721 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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.