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| SMILES: | O=C1CCC2(C(CC=C3C2CCC2(C)C3(CCC2C(CC\C=C(/C(=O)[O-])\C)C)C)C 1(C)C)C |
| InChI: | InChI=1/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/p-1/b20-10-/t19-,21+,22-,24+,28-,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=145.272 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.687 g/mol | logS: -9.10934 | SlogP: 6.2732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0958119 | Sterimol/B1: 3.03378 | Sterimol/B2: 3.68403 | Sterimol/B3: 5.2075 | |||
| Sterimol/B4: 7.89876 | Sterimol/L: 19.2724 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.578 | Positive charged surface: 478.038 | Negative charged surface: 247.54 | Volume: 490.875 | |||
| Hydrophobic surface: 517.455 | Hydrophilic surface: 208.123 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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: 0 | ||||
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