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| SMILES: | O=C(\C=C(\O)/NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[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/h2-6,8,14,18-19,22H,7,9H2,1H3,(H,20,23)(H,24,25)/p-1/b15-6+/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.69 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.347 g/mol | logS: -2.48018 | SlogP: -0.47693 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0787072 | Sterimol/B1: 2.36177 | Sterimol/B2: 2.90859 | Sterimol/B3: 5.05539 | |||
| Sterimol/B4: 7.08012 | Sterimol/L: 17.9166 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.207 | Positive charged surface: 341.155 | Negative charged surface: 259.104 | Volume: 316.5 | |||
| Hydrophobic surface: 374.099 | Hydrophilic surface: 231.108 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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