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ACROSORGANICS-ZINC00159801

 MMsINC code: MMs00005898
Type: Neutral
Formula: C8H4F3N
SMILES:   FC(F)(F)c1cc(ccc1)C#N
InChI:   InChI=1/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.121 g/mol  logS: -2.79236  SlogP: 2.88858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408927  Sterimol/B1: 2.15436  Sterimol/B2: 2.55115  Sterimol/B3: 2.81634
  Sterimol/B4: 5.81124  Sterimol/L: 10.0525 
 
 Surface and Volume Properties
  Accessible surface: 323.039  Positive charged surface: 105.876  Negative charged surface: 217.163  Volume: 138.25
  Hydrophobic surface: 141.894  Hydrophilic surface: 181.145
 
 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.