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APOLLO-ZINC02382442

 MMsINC code: MMs00051834
Type: Neutral
Formula: C14H9F3O
SMILES:   FC(F)(F)c1ccc(cc1)-c1cc(ccc1)C=O
InChI:   InChI=1/C14H9F3O/c15-14(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-18/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.219 g/mol  logS: -4.87392  SlogP: 4.4964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00915889  Sterimol/B1: 2.15844  Sterimol/B2: 2.47896  Sterimol/B3: 2.81259
  Sterimol/B4: 6.04349  Sterimol/L: 13.868 
 
 Surface and Volume Properties
  Accessible surface: 432.456  Positive charged surface: 161.095  Negative charged surface: 260.289  Volume: 213.125
  Hydrophobic surface: 269.044  Hydrophilic surface: 163.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.