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| SMILES: | O=C1NC(=O)C2C1C(NC2\C=C\c1ccccc1)(C(=O)[O-])C |
| InChI: | InChI=1/C16H16N2O4/c1-16(15(21)22)12-11(13(19)17-14(12)20)10(18-16)8-7-9-5-3-2-4-6-9/h2-8,10-12,18H,1H3,(H,21,22)(H,17,19,20)/p-1/b8-7+/t10-,11+,12+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.9975 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.306 g/mol | logS: -2.58522 | SlogP: -0.931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143505 | Sterimol/B1: 3.29584 | Sterimol/B2: 3.36563 | Sterimol/B3: 4.566 | |||
| Sterimol/B4: 6.02381 | Sterimol/L: 14.351 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.989 | Positive charged surface: 268.28 | Negative charged surface: 240.709 | Volume: 273.5 | |||
| Hydrophobic surface: 285.892 | Hydrophilic surface: 223.097 | |||||
| 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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