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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(=O)[O-] |
| InChI: | InChI=1/C20H22N2O6/c1-13(21-20(27)28-12-15-5-3-2-4-6-15)18(24)22-17(19(25)26)11-14-7-9-16(23)10-8-14/h2-10,13,17,23H,11-12H2,1H3,(H,21,27)(H,22,24)(H,25,26)/p-1/t13-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.7811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.396 g/mol | logS: -3.83132 | SlogP: 0.75067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0711438 | Sterimol/B1: 2.07664 | Sterimol/B2: 3.47157 | Sterimol/B3: 3.80204 | |||
| Sterimol/B4: 10.06 | Sterimol/L: 17.4759 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.706 | Positive charged surface: 380.426 | Negative charged surface: 291.28 | Volume: 360.125 | |||
| Hydrophobic surface: 445.212 | Hydrophilic surface: 226.494 | |||||
| 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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