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| SMILES: | FC(C(O)C(NC(=O)C)C(O)C(O)C(O)CO)C(F)C(=O)[O-] |
| InChI: | InChI=1/C11H19F2NO8/c1-3(16)14-7(10(20)8(18)4(17)2-15)9(19)5(12)6(13)11(21)22/h4-10,15,17-20H,2H2,1H3,(H,14,16)(H,21,22)/p-1/t4-,5-,6+,7-,8-,9-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.2028 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.26 g/mol | logS: 0.33856 | SlogP: -3.8071 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0897037 | Sterimol/B1: 2.13647 | Sterimol/B2: 3.36159 | Sterimol/B3: 3.59403 | |||
| Sterimol/B4: 7.60094 | Sterimol/L: 16.2463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 513.911 | Positive charged surface: 296.479 | Negative charged surface: 217.432 | Volume: 258.5 | |||
| Hydrophobic surface: 196.051 | Hydrophilic surface: 317.86 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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