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ASINEX-ZINC00065272

 MMsINC code: MMs00068006
Type: Neutral
Formula: C12H11F3N2O2
SMILES:   FC(F)(F)c1nc2c(n1C(CC)C(O)=O)cccc2
InChI:   InChI=1/C12H11F3N2O2/c1-2-8(10(18)19)17-9-6-4-3-5-7(9)16-11(17)12(13,14)15/h3-6,8H,2H2,1H3,(H,18,19)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=45.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.226 g/mol  logS: -3.11178  SlogP: 3.4978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323173  Sterimol/B1: 2.35961  Sterimol/B2: 3.45662  Sterimol/B3: 5.93355
  Sterimol/B4: 6.23797  Sterimol/L: 10.5633 
 
 Surface and Volume Properties
  Accessible surface: 426.276  Positive charged surface: 199.965  Negative charged surface: 226.31  Volume: 223
  Hydrophobic surface: 215.807  Hydrophilic surface: 210.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00068007
ASINEX-ZINC00065272