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ACROSORGANICS-ZINC00164525

 MMsINC code: MMs00006182
Type: Neutral
Formula: C8H4F3NO2
SMILES:   FC(F)(F)Oc1ccc(N=C=O)cc1
InChI:   InChI=1/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.119 g/mol  logS: -2.50452  SlogP: 2.9724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252791  Sterimol/B1: 2.56349  Sterimol/B2: 2.63665  Sterimol/B3: 2.64048
  Sterimol/B4: 5.36555  Sterimol/L: 11.8356 
 
 Surface and Volume Properties
  Accessible surface: 347.176  Positive charged surface: 128.5  Negative charged surface: 218.675  Volume: 153.625
  Hydrophobic surface: 138.066  Hydrophilic surface: 209.11
 
 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.