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ACROSORGANICS-ZINC00164810

 MMsINC code: MMs00006287
Type: Neutral
Formula: C8H4F3NO
SMILES:   FC(F)(F)c1ccccc1N=C=O
InChI:   InChI=1/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.12 g/mol  logS: -2.37174  SlogP: 2.9842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0455184  Sterimol/B1: 2.45697  Sterimol/B2: 2.63726  Sterimol/B3: 2.63986
  Sterimol/B4: 5.87279  Sterimol/L: 9.89127 
 
 Surface and Volume Properties
  Accessible surface: 330.814  Positive charged surface: 121.427  Negative charged surface: 209.387  Volume: 144.375
  Hydrophobic surface: 150.358  Hydrophilic surface: 180.456
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.