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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(C(C)C)C(O)=O)c1ccc(F)cc1 |
| InChI: | InChI=1/C17H23FN2O5S/c1-11(2)15(17(22)23)19-16(21)12-4-3-9-20(10-12)26(24,25)14-7-5-13(18)6-8-14/h5-8,11-12,15H,3-4,9-10H2,1-2H3,(H,19,21)(H,22,23)/t12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.621 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.444 g/mol | logS: -2.80144 | SlogP: 1.4518 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643002 | Sterimol/B1: 3.02927 | Sterimol/B2: 4.17401 | Sterimol/B3: 4.79045 | |||
| Sterimol/B4: 5.94762 | Sterimol/L: 17.562 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.302 | Positive charged surface: 355.04 | Negative charged surface: 251.262 | Volume: 338 | |||
| Hydrophobic surface: 409.867 | Hydrophilic surface: 196.435 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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
