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| SMILES: | Fc1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NCCCC(=O)[O-])C)cc1 |
| InChI: | InChI=1/C18H22FN3O5/c1-11(17(26)20-8-2-3-16(24)25)21-18(27)12-9-15(23)22(10-12)14-6-4-13(19)5-7-14/h4-7,11-12H,2-3,8-10H2,1H3,(H,20,26)(H,21,27)(H,24,25)/p-1/t11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=31.1814 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.38 g/mol | logS: -2.57553 | SlogP: -0.6704 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0618771 | Sterimol/B1: 2.29828 | Sterimol/B2: 2.36406 | Sterimol/B3: 5.92793 | |||
| Sterimol/B4: 7.25356 | Sterimol/L: 21.1357 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.275 | Positive charged surface: 378.56 | Negative charged surface: 276.715 | Volume: 342 | |||
| Hydrophobic surface: 431.424 | Hydrophilic surface: 223.851 | |||||
| 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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