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| SMILES: | O1CCCC1CNC(=O)\C(=C/c1oc(cc1)-c1cccc(C(=O)[O-])c1C)\C#N |
| InChI: | InChI=1/C21H20N2O5/c1-13-17(5-2-6-18(13)21(25)26)19-8-7-15(28-19)10-14(11-22)20(24)23-12-16-4-3-9-27-16/h2,5-8,10,16H,3-4,9,12H2,1H3,(H,23,24)(H,25,26)/p-1/b14-10-/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.6181 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.392 g/mol | logS: -5.96933 | SlogP: 1.8207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121988 | Sterimol/B1: 2.88766 | Sterimol/B2: 5.32075 | Sterimol/B3: 5.87548 | |||
| Sterimol/B4: 6.10448 | Sterimol/L: 16.2667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.988 | Positive charged surface: 391.304 | Negative charged surface: 279.684 | Volume: 355.375 | |||
| Hydrophobic surface: 476.174 | Hydrophilic surface: 194.814 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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