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KEYORGANICS-ZINC01393813

 MMsINC code: MMs02101681
Type: Neutral
Formula: C17H12F3NO2
SMILES:   FC(F)(F)c1cc(OCc2onc(c2)-c2ccccc2)ccc1
InChI:   InChI=1/C17H12F3NO2/c18-17(19,20)13-7-4-8-14(9-13)22-11-15-10-16(21-23-15)12-5-2-1-3-6-12/h1-10H,11H2

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Potential Energy
Epot(MMFF94)=87.3187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.282 g/mol  logS: -5.45416  SlogP: 5.5173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520374  Sterimol/B1: 3.40294  Sterimol/B2: 3.69773  Sterimol/B3: 4.10108
  Sterimol/B4: 4.69081  Sterimol/L: 17.8885 
 
 Surface and Volume Properties
  Accessible surface: 551.885  Positive charged surface: 228.244  Negative charged surface: 323.64  Volume: 275.125
  Hydrophobic surface: 409.062  Hydrophilic surface: 142.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.