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| SMILES: | Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C(C)(C)C)C2=O)CCC(=O)[O-])cc1 |
| InChI: | InChI=1/C20H22FN3O5/c1-19(2,3)24-16(27)14-12(6-7-13(25)26)23-20(15(14)17(24)28)10-8-9(21)4-5-11(10)22-18(20)29/h4-5,8,12,14-15,23H,6-7H2,1-3H3,(H,22,29)(H,25,26)/p-1/t12-,14-,15+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=49.0861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.402 g/mol | logS: -3.35743 | SlogP: 0.1862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178903 | Sterimol/B1: 3.91207 | Sterimol/B2: 3.98007 | Sterimol/B3: 6.56538 | |||
| Sterimol/B4: 6.90108 | Sterimol/L: 13.35 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.002 | Positive charged surface: 344.637 | Negative charged surface: 258.364 | Volume: 351.25 | |||
| Hydrophobic surface: 363.778 | Hydrophilic surface: 239.224 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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