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PUBCHEM-ZINC05604214

 MMsINC code: MMs03321871
Type: Neutral
Formula: C16H14F3NO
SMILES:   FC(F)(F)\C(=N/C(CO)c1ccccc1)\c1ccccc1
InChI:   InChI=1/C16H14F3NO/c17-16(18,19)15(13-9-5-2-6-10-13)20-14(11-21)12-7-3-1-4-8-12/h1-10,14,21H,11H2/b20-15-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=106.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.288 g/mol  logS: -4.43291  SlogP: 4.287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158519  Sterimol/B1: 2.751  Sterimol/B2: 3.033  Sterimol/B3: 5.46644
  Sterimol/B4: 6.40357  Sterimol/L: 13.4959 
 
 Surface and Volume Properties
  Accessible surface: 493.829  Positive charged surface: 261.717  Negative charged surface: 232.112  Volume: 263.25
  Hydrophobic surface: 374.555  Hydrophilic surface: 119.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.