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ACROSORGANICS-ZINC02568117

 MMsINC code: MMs00014556
Type: Neutral
Formula: C8H5F2NO2
SMILES:   FC(F)Oc1ccccc1N=C=O
InChI:   InChI=1/C8H5F2NO2/c9-8(10)13-7-4-2-1-3-6(7)11-5-12/h1-4,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.129 g/mol  logS: -1.44944  SlogP: 2.6752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0298707  Sterimol/B1: 2.6368  Sterimol/B2: 2.63932  Sterimol/B3: 2.78354
  Sterimol/B4: 5.92659  Sterimol/L: 10.425 
 
 Surface and Volume Properties
  Accessible surface: 338.029  Positive charged surface: 160.795  Negative charged surface: 177.235  Volume: 149.75
  Hydrophobic surface: 164.464  Hydrophilic surface: 173.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.