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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)[O-])CCCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C21H22N2O3/c24-20(23-19(21(25)26)13-15-7-2-1-3-8-15)12-6-9-16-14-22-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19,22H,6,9,12-13H2,(H,23,24)(H,25,26)/p-1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.698 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.41 g/mol | logS: -4.05173 | SlogP: 1.96794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0678154 | Sterimol/B1: 2.48341 | Sterimol/B2: 2.98591 | Sterimol/B3: 4.11791 | |||
| Sterimol/B4: 8.91136 | Sterimol/L: 16.4086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.33 | Positive charged surface: 367.728 | Negative charged surface: 266.036 | Volume: 346.125 | |||
| Hydrophobic surface: 478.577 | Hydrophilic surface: 159.753 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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