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| SMILES: | OC(C(NC(=O)Cc1c2c([nH]c1)cccc2)C(=O)[O-])C |
| InChI: | InChI=1/C14H16N2O4/c1-8(17)13(14(19)20)16-12(18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,13,15,17H,6H2,1H3,(H,16,18)(H,19,20)/p-1/t8-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=43.4549 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 275.284 g/mol | logS: -2.26334 | SlogP: -0.67413 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101453 | Sterimol/B1: 2.53629 | Sterimol/B2: 4.64679 | Sterimol/B3: 4.93086 | |||
| Sterimol/B4: 5.54724 | Sterimol/L: 14.486 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.214 | Positive charged surface: 275.28 | Negative charged surface: 218.304 | Volume: 252.75 | |||
| Hydrophobic surface: 304.109 | Hydrophilic surface: 193.105 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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