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| SMILES: | Clc1cc(cc2c1CC(OC2=O)C)C(=O)NC(C(=O)[O-])CO |
| InChI: | InChI=1/C14H14ClNO6/c1-6-2-8-9(14(21)22-6)3-7(4-10(8)15)12(18)16-11(5-17)13(19)20/h3-4,6,11,17H,2,5H2,1H3,(H,16,18)(H,19,20)/p-1/t6-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.9735 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.712 g/mol | logS: -3.21186 | SlogP: -0.71803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0460709 | Sterimol/B1: 3.1737 | Sterimol/B2: 3.80345 | Sterimol/B3: 4.94921 | |||
| Sterimol/B4: 5.0105 | Sterimol/L: 15.9987 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.921 | Positive charged surface: 254.816 | Negative charged surface: 263.105 | Volume: 269.375 | |||
| Hydrophobic surface: 286.839 | Hydrophilic surface: 231.082 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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