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| SMILES: | O=C(N)CCC(NC(=O)CNC(=O)Nc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C14H18N4O5/c15-11(19)7-6-10(13(21)22)18-12(20)8-16-14(23)17-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,15,19)(H,18,20)(H,21,22)(H2,16,17,23)/p-1/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=19.1449 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.313 g/mol | logS: -2.2193 | SlogP: -1.6917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0350515 | Sterimol/B1: 3.37481 | Sterimol/B2: 3.50451 | Sterimol/B3: 4.84613 | |||
| Sterimol/B4: 5.82789 | Sterimol/L: 17.5963 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.51 | Positive charged surface: 344.481 | Negative charged surface: 247.028 | Volume: 290.25 | |||
| Hydrophobic surface: 290.916 | Hydrophilic surface: 300.594 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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