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| SMILES: | OC1CC2CCC=3C(CCC4(C=3CCC4C(\C=C/C(C(C)C)C)C)C)C2(CC1)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/h7-8,18-22,24,26,29H,9-17H2,1-6H3/b8-7-/t19-,20-,21-,22-,24+,26-,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=174.398 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.675 g/mol | logS: -9.81648 | SlogP: 7.5548 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11963 | Sterimol/B1: 4.22549 | Sterimol/B2: 4.23843 | Sterimol/B3: 4.44457 | |||
| Sterimol/B4: 6.01557 | Sterimol/L: 16.9195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.344 | Positive charged surface: 498.274 | Negative charged surface: 144.07 | Volume: 441.625 | |||
| Hydrophobic surface: 515.827 | Hydrophilic surface: 126.517 | |||||
| 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.