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ASINEX-ZINC00065270

 MMsINC code: MMs00068003
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-/m0/s1

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Potential Energy
Epot(MMFF94)=47.999 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: 0.185372  Sterimol/B1: 2.44666  Sterimol/B2: 3.07205  Sterimol/B3: 5.20189
  Sterimol/B4: 7.12986  Sterimol/L: 11.4717 
 
 Surface and Volume Properties
  Accessible surface: 434.2  Positive charged surface: 203.543  Negative charged surface: 230.657  Volume: 221.25
  Hydrophobic surface: 222.411  Hydrophilic surface: 211.789
 
 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


MMs00068004
ASINEX-ZINC00065270