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| SMILES: | Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C20H24FN3O4/c1-11(2)17(19(26)24-8-4-5-15(24)20(27)28)22-18(25)16-10-12-9-13(21)6-7-14(12)23(16)3/h6-7,9-11,15,17H,4-5,8H2,1-3H3,(H,22,25)(H,27,28)/p-1/t15-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=64.8386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.419 g/mol | logS: -3.76882 | SlogP: 1.1719 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0881663 | Sterimol/B1: 2.58709 | Sterimol/B2: 3.06546 | Sterimol/B3: 5.17815 | |||
| Sterimol/B4: 8.51357 | Sterimol/L: 16.9057 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.572 | Positive charged surface: 366.629 | Negative charged surface: 259.215 | Volume: 360.875 | |||
| Hydrophobic surface: 476.54 | Hydrophilic surface: 155.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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