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| SMILES: | Oc1ccc(cc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C19H20N2O5/c1-12(20-18(24)14-7-9-15(22)10-8-14)17(23)21-16(19(25)26)11-13-5-3-2-4-6-13/h2-10,12,16,22H,11H2,1H3,(H,20,24)(H,21,23)(H,25,26)/p-1/t12-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.2976 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.37 g/mol | logS: -3.7545 | SlogP: -0.01213 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115167 | Sterimol/B1: 2.04653 | Sterimol/B2: 3.73802 | Sterimol/B3: 4.09681 | |||
| Sterimol/B4: 9.31247 | Sterimol/L: 16.363 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.718 | Positive charged surface: 333.095 | Negative charged surface: 280.622 | Volume: 334.25 | |||
| Hydrophobic surface: 414.061 | Hydrophilic surface: 199.657 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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