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| SMILES: | O=C(Nc1cc(NC(=O)NC(Cc2ccccc2)C(=O)[O-])ccc1)C |
| InChI: | InChI=1/C18H19N3O4/c1-12(22)19-14-8-5-9-15(11-14)20-18(25)21-16(17(23)24)10-13-6-3-2-4-7-13/h2-9,11,16H,10H2,1H3,(H,19,22)(H,23,24)(H2,20,21,25)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.5628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.359 g/mol | logS: -3.7233 | SlogP: 1.12767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114574 | Sterimol/B1: 3.12447 | Sterimol/B2: 3.58697 | Sterimol/B3: 5.7085 | |||
| Sterimol/B4: 7.36456 | Sterimol/L: 15.3843 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.28 | Positive charged surface: 337.704 | Negative charged surface: 266.576 | Volume: 324 | |||
| Hydrophobic surface: 426.392 | Hydrophilic surface: 177.888 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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