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| SMILES: | OC1CC(=O)C(C\C=C/CCCC(=O)[O-])C1\C=C\C(O)CCCCC |
| InChI: | InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=24.2622 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.463 g/mol | logS: -3.19098 | SlogP: 1.9164 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0658086 | Sterimol/B1: 2.81077 | Sterimol/B2: 3.96491 | Sterimol/B3: 5.50804 | |||
| Sterimol/B4: 7.54781 | Sterimol/L: 16.8366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.54 | Positive charged surface: 439.362 | Negative charged surface: 212.178 | Volume: 366.75 | |||
| Hydrophobic surface: 399.241 | Hydrophilic surface: 252.299 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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