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ASINEX-ZINC04712933

 MMsINC code: MMs00362388
Type: Neutral
Formula: C11H13F3N2O2
SMILES:   FC(F)(F)c1ccc(nc1)NC(C(C)C)C(O)=O
InChI:   InChI=1/C11H13F3N2O2/c1-6(2)9(10(17)18)16-8-4-3-7(5-15-8)11(12,13)14/h3-6,9H,1-2H3,(H,15,16)(H,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=50.9935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.231 g/mol  logS: -2.0176  SlogP: 2.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114734  Sterimol/B1: 2.14106  Sterimol/B2: 2.49869  Sterimol/B3: 4.48111
  Sterimol/B4: 6.35016  Sterimol/L: 12.9245 
 
 Surface and Volume Properties
  Accessible surface: 445.701  Positive charged surface: 224.538  Negative charged surface: 221.164  Volume: 217.75
  Hydrophobic surface: 201.115  Hydrophilic surface: 244.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00362389
ASINEX-ZINC04712933