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| SMILES: | O=C(NC(C(=O)[O-])C)C(Cc1ccccc1)CC(=O)NO |
| InChI: | InChI=1/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/p-1/t9-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.049 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.299 g/mol | logS: -1.89633 | SlogP: -1.00463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104972 | Sterimol/B1: 3.16458 | Sterimol/B2: 4.46267 | Sterimol/B3: 4.80751 | |||
| Sterimol/B4: 5.44963 | Sterimol/L: 15.3062 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.329 | Positive charged surface: 280.459 | Negative charged surface: 236.87 | Volume: 273 | |||
| Hydrophobic surface: 288.384 | Hydrophilic surface: 228.945 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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