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| SMILES: | O=C(NC(CC(=O)[O-])C(=O)[O-])c1ccccc1NC(=O)c1ccc(cc1)C |
| InChI: | InChI=1/C19H18N2O6/c1-11-6-8-12(9-7-11)17(24)20-14-5-3-2-4-13(14)18(25)21-15(19(26)27)10-16(22)23/h2-9,15H,10H2,1H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)/p-2/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.0147 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.345 g/mol | logS: -4.36942 | SlogP: -0.76438 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.068789 | Sterimol/B1: 3.7171 | Sterimol/B2: 4.21891 | Sterimol/B3: 4.62612 | |||
| Sterimol/B4: 8.77017 | Sterimol/L: 15.39 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.572 | Positive charged surface: 299.749 | Negative charged surface: 309.823 | Volume: 332 | |||
| Hydrophobic surface: 388.787 | Hydrophilic surface: 220.785 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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