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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)[O-])C(N)(CC(=O)[O-])C |
| InChI: | InChI=1/C14H18N2O5/c1-14(15,8-11(17)18)13(21)16-10(12(19)20)7-9-5-3-2-4-6-9/h2-6,10H,7-8,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)/p-2/t10-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=61.3268 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.291 g/mol | logS: -2.00555 | SlogP: -2.67883 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.231924 | Sterimol/B1: 2.10191 | Sterimol/B2: 4.36095 | Sterimol/B3: 5.8445 | |||
| Sterimol/B4: 6.69909 | Sterimol/L: 11.5174 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 487.297 | Positive charged surface: 251.633 | Negative charged surface: 235.664 | Volume: 267.75 | |||
| Hydrophobic surface: 253.498 | Hydrophilic surface: 233.799 | |||||
| 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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