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| SMILES: | O=C([O-])c1cc(NC(=O)NC(CC(C)C)C(=O)[O-])ccc1 |
| InChI: | InChI=1/C14H18N2O5/c1-8(2)6-11(13(19)20)16-14(21)15-10-5-3-4-9(7-10)12(17)18/h3-5,7-8,11H,6H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/p-2/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.5185 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.291 g/mol | logS: -3.47375 | SlogP: -0.6638 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0912593 | Sterimol/B1: 2.38429 | Sterimol/B2: 3.21659 | Sterimol/B3: 5.22959 | |||
| Sterimol/B4: 6.94639 | Sterimol/L: 13.7628 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 526.844 | Positive charged surface: 275.162 | Negative charged surface: 251.681 | Volume: 268.625 | |||
| Hydrophobic surface: 274.077 | Hydrophilic surface: 252.767 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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