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| SMILES: | O=C1NC(=O)NC(=C1)C(=O)NCC(CC(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C15H15N3O5/c19-12-7-11(17-15(23)18-12)14(22)16-8-10(6-13(20)21)9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,16,22)(H,20,21)(H2,17,18,19,23)/p-1/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=-3.64579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.293 g/mol | logS: -2.72656 | SlogP: -1.2503 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655663 | Sterimol/B1: 2.96528 | Sterimol/B2: 3.36332 | Sterimol/B3: 3.93387 | |||
| Sterimol/B4: 6.3102 | Sterimol/L: 16.2488 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.766 | Positive charged surface: 275.696 | Negative charged surface: 265.07 | Volume: 280.75 | |||
| Hydrophobic surface: 258.663 | Hydrophilic surface: 282.103 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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