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| SMILES: | O=C(NCc1ccccc1)CCC(=O)NNC(=O)\C=C\C(=O)[O-] |
| InChI: | InChI=1/C15H17N3O5/c19-12(16-10-11-4-2-1-3-5-11)6-7-13(20)17-18-14(21)8-9-15(22)23/h1-5,8-9H,6-7,10H2,(H,16,19)(H,17,20)(H,18,21)(H,22,23)/p-1/b9-8+ |
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Potential Energy Epot(MMFF94)=19.5231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.309 g/mol | logS: -2.51402 | SlogP: -1.1971 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0244468 | Sterimol/B1: 2.7281 | Sterimol/B2: 3.638 | Sterimol/B3: 3.64862 | |||
| Sterimol/B4: 5.42321 | Sterimol/L: 22.0141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.94 | Positive charged surface: 327.189 | Negative charged surface: 274.752 | Volume: 294.125 | |||
| Hydrophobic surface: 325.573 | Hydrophilic surface: 276.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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