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| SMILES: | O(C(=O)C)C1CC2=CCC3C4CCC(C(C(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C24H36O4/c1-14(22(26)27)19-7-8-20-18-6-5-16-13-17(28-15(2)25)9-11-23(16,3)21(18)10-12-24(19,20)4/h5,14,17-21H,6-13H2,1-4H3,(H,26,27)/p-1/t14-,17+,18-,19+,20+,21-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=105.837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.54 g/mol | logS: -6.73435 | SlogP: 3.8831 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121025 | Sterimol/B1: 2.32664 | Sterimol/B2: 3.71929 | Sterimol/B3: 6.17387 | |||
| Sterimol/B4: 6.25273 | Sterimol/L: 16.9233 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.559 | Positive charged surface: 415.129 | Negative charged surface: 197.43 | Volume: 398.375 | |||
| Hydrophobic surface: 452.298 | Hydrophilic surface: 160.261 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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