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IBS-ZINC05163437

 MMsINC code: MMs01926189
Type: Neutral
Formula: C19H17F3N2O3
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccc(OC)cc1)-c1ccc(OCC)cc1O
InChI:   InChI=1/C19H17F3N2O3/c1-3-27-13-8-9-14(15(25)10-13)17-16(18(24-23-17)19(20,21)22)11-4-6-12(26-2)7-5-11/h4-10,25H,3H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=89.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.35 g/mol  logS: -5.91797  SlogP: 5.1869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109263  Sterimol/B1: 3.36832  Sterimol/B2: 4.02851  Sterimol/B3: 6.22383
  Sterimol/B4: 6.77578  Sterimol/L: 15.3722 
 
 Surface and Volume Properties
  Accessible surface: 600.147  Positive charged surface: 369.132  Negative charged surface: 231.015  Volume: 326.25
  Hydrophobic surface: 372.378  Hydrophilic surface: 227.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.