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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)[O-])C(NC=O)CC(=O)[O-] |
| InChI: | InChI=1/C14H16N2O6/c17-8-15-10(7-12(18)19)13(20)16-11(14(21)22)6-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-2/t10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.7243 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.274 g/mol | logS: -2.05583 | SlogP: -3.28163 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.174185 | Sterimol/B1: 2.51308 | Sterimol/B2: 3.68471 | Sterimol/B3: 4.51649 | |||
| Sterimol/B4: 8.42067 | Sterimol/L: 13.3033 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 511.52 | Positive charged surface: 264.218 | Negative charged surface: 247.302 | Volume: 270.125 | |||
| Hydrophobic surface: 248.448 | Hydrophilic surface: 263.072 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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