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| SMILES: | O=C\1N(CC=C)C(=O)NC(=O)/C/1=C(/Nc1cc(ccc1)C(=O)[O-])\CC |
| InChI: | InChI=1/C17H17N3O5/c1-3-8-20-15(22)13(14(21)19-17(20)25)12(4-2)18-11-7-5-6-10(9-11)16(23)24/h3,5-7,9,18H,1,4,8H2,2H3,(H,23,24)(H,19,21,25)/p-1/b13-12+ |
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Potential Energy Epot(MMFF94)=15.3526 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.331 g/mol | logS: -3.52877 | SlogP: 0.3905 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.084467 | Sterimol/B1: 2.56942 | Sterimol/B2: 3.30443 | Sterimol/B3: 4.95561 | |||
| Sterimol/B4: 7.25262 | Sterimol/L: 16.8038 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.205 | Positive charged surface: 309.872 | Negative charged surface: 257.334 | Volume: 310.125 | |||
| Hydrophobic surface: 282.385 | Hydrophilic surface: 284.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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