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| SMILES: | OC=1N=C(NC(=O)C=1C(C=1C(=O)NC(=[NH+]C=1[O-])C)c1ccc(cc1)C(O) =O)C |
| InChI: | InChI=1/C18H16N4O6/c1-7-19-14(23)12(15(24)20-7)11(9-3-5-10(6-4-9)18(27)28)13-16(25)21-8(2)22-17(13)26/h3-6,11H,1-2H3,(H,27,28)(H2,19,20,23,24)(H2,21,22,25,26) |
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Potential Energy Epot(MMFF94)=47.7223 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.348 g/mol | logS: -3.61253 | SlogP: -0.9429 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.195659 | Sterimol/B1: 2.30687 | Sterimol/B2: 2.7456 | Sterimol/B3: 4.86805 | |||
| Sterimol/B4: 11.4137 | Sterimol/L: 13.6214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.598 | Positive charged surface: 373.915 | Negative charged surface: 214.682 | Volume: 322.5 | |||
| Hydrophobic surface: 280.342 | Hydrophilic surface: 308.256 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 2 | |||
| 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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Ions/Tautomers related molecules
