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| SMILES: | O=C1N(C(Cc2c3c([nH]c2)cccc3)C(=O)[O-])C(=O)C2C1CCCC2 |
| InChI: | InChI=1/C19H20N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h3-5,8,10,13-14,16,20H,1-2,6-7,9H2,(H,24,25)/p-1/t13-,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.7324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.371 g/mol | logS: -3.66461 | SlogP: 1.00407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.284885 | Sterimol/B1: 2.36721 | Sterimol/B2: 3.44099 | Sterimol/B3: 5.86717 | |||
| Sterimol/B4: 8.94648 | Sterimol/L: 11.6486 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.329 | Positive charged surface: 320.98 | Negative charged surface: 210.05 | Volume: 314.75 | |||
| Hydrophobic surface: 364.87 | Hydrophilic surface: 168.459 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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