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| SMILES: | O=C1N(CC=C)C(=O)NC(=O)C1/C(/Nc1cc(ccc1)C(=O)[O-])=C\C |
| 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/h3-7,9,13,18H,1,8H2,2H3,(H,23,24)(H,19,21,25)/p-1/b12-4+/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.3938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.331 g/mol | logS: -3.07389 | SlogP: 0.2464 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.217202 | Sterimol/B1: 1.98927 | Sterimol/B2: 2.51892 | Sterimol/B3: 6.09308 | |||
| Sterimol/B4: 9.01819 | Sterimol/L: 13.9368 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.743 | Positive charged surface: 282.704 | Negative charged surface: 271.039 | Volume: 310.5 | |||
| Hydrophobic surface: 282.721 | Hydrophilic surface: 271.022 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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