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| SMILES: | FC(F)(F)Oc1cc2c([nH]c(C)c2CCNC(=O)C2CC=CCC2C(=O)[O-])cc1 |
| InChI: | InChI=1/C20H21F3N2O4/c1-11-13(16-10-12(29-20(21,22)23)6-7-17(16)25-11)8-9-24-18(26)14-4-2-3-5-15(14)19(27)28/h2-3,6-7,10,14-15,25H,4-5,8-9H2,1H3,(H,24,26)(H,27,28)/p-1/t14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=18.4924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.384 g/mol | logS: -3.57285 | SlogP: 2.78579 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0369743 | Sterimol/B1: 2.26369 | Sterimol/B2: 2.53961 | Sterimol/B3: 4.43464 | |||
| Sterimol/B4: 10.6012 | Sterimol/L: 16.859 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.411 | Positive charged surface: 336.1 | Negative charged surface: 302.195 | Volume: 351.75 | |||
| Hydrophobic surface: 375.874 | Hydrophilic surface: 266.537 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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