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| SMILES: | Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C20H22N2O6/c1-13(19(25)26)21-18(24)17(11-14-7-9-16(23)10-8-14)22-20(27)28-12-15-5-3-2-4-6-15/h2-10,13,17,23H,11-12H2,1H3,(H,21,24)(H,22,27)(H,25,26)/p-1/t13-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=49.4463 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: 0.094955 | Sterimol/B1: 2.51213 | Sterimol/B2: 3.02004 | Sterimol/B3: 4.97922 | |||
| Sterimol/B4: 9.68387 | Sterimol/L: 17.6945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.782 | Positive charged surface: 377.622 | Negative charged surface: 286.16 | Volume: 360 | |||
| Hydrophobic surface: 436.533 | Hydrophilic surface: 227.249 | |||||
| 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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