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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)/b14-9-,17-10+ |
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Potential Energy Epot(MMFF94)=59.0568 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.333 g/mol | logS: -1.90529 | SlogP: 0.8604 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00802362 | Sterimol/B1: 2.4151 | Sterimol/B2: 2.62251 | Sterimol/B3: 3.99527 | |||
| Sterimol/B4: 7.35977 | Sterimol/L: 19.9335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.758 | Positive charged surface: 435.481 | Negative charged surface: 176.276 | Volume: 299 | |||
| Hydrophobic surface: 387.398 | Hydrophilic surface: 224.36 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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