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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])CNC(=O)\C=C(/O)\C |
| InChI: | InChI=1/C17H19N3O5/c1-10(21)6-15(22)19-9-16(23)20-14(17(24)25)7-11-8-18-13-5-3-2-4-12(11)13/h2-6,8,14,18,21H,7,9H2,1H3,(H,19,22)(H,20,23)(H,24,25)/p-1/b10-6-/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.9738 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.347 g/mol | logS: -2.4985 | SlogP: -0.47693 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0816328 | Sterimol/B1: 3.1408 | Sterimol/B2: 4.29193 | Sterimol/B3: 4.70679 | |||
| Sterimol/B4: 8.07954 | Sterimol/L: 15.4731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.877 | Positive charged surface: 337.717 | Negative charged surface: 262.391 | Volume: 317.5 | |||
| Hydrophobic surface: 365.98 | Hydrophilic surface: 236.897 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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