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| SMILES: | O(CCCNC(=O)\C=C(/O)\N\N=C\c1ccccc1C(=O)[O-])C |
| InChI: | InChI=1/C15H19N3O5/c1-23-8-4-7-16-13(19)9-14(20)18-17-10-11-5-2-3-6-12(11)15(21)22/h2-3,5-6,9-10,18,20H,4,7-8H2,1H3,(H,16,19)(H,21,22)/p-1/b14-9-,17-10+ |
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Potential Energy Epot(MMFF94)=33.1216 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.325 g/mol | logS: -2.16574 | SlogP: -0.4743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0093737 | Sterimol/B1: 2.65069 | Sterimol/B2: 2.91292 | Sterimol/B3: 3.64603 | |||
| Sterimol/B4: 7.40167 | Sterimol/L: 19.4483 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.469 | Positive charged surface: 399.639 | Negative charged surface: 224.83 | Volume: 299.75 | |||
| Hydrophobic surface: 398.381 | Hydrophilic surface: 226.088 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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