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| SMILES: | Clc1cc(NC(=O)NC(C(=O)NC(Cc2ccccc2)C(O)=O)C)ccc1 |
| InChI: | InChI=1/C19H20ClN3O4/c1-12(21-19(27)22-15-9-5-8-14(20)11-15)17(24)23-16(18(25)26)10-13-6-3-2-4-7-13/h2-9,11-12,16H,10H2,1H3,(H,23,24)(H,25,26)(H2,21,22,27)/t12-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=67.9 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.839 g/mol | logS: -4.48747 | SlogP: 2.66207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0629058 | Sterimol/B1: 2.6962 | Sterimol/B2: 4.4673 | Sterimol/B3: 4.52824 | |||
| Sterimol/B4: 7.30553 | Sterimol/L: 18.0266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.022 | Positive charged surface: 345.235 | Negative charged surface: 304.787 | Volume: 352 | |||
| Hydrophobic surface: 462.674 | Hydrophilic surface: 187.348 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules
