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ACROSORGANICS-ZINC02040817

 MMsINC code: MMs00012699
Type: Neutral
Formula: C8H4F3NO
SMILES:   FC(F)(F)c1cc(N=C=O)ccc1
InChI:   InChI=1/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2117 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: 0.0300556  Sterimol/B1: 2.54541  Sterimol/B2: 2.63601  Sterimol/B3: 2.64014
  Sterimol/B4: 5.26579  Sterimol/L: 11.2072 
 
 Surface and Volume Properties
  Accessible surface: 329.39  Positive charged surface: 114.96  Negative charged surface: 214.43  Volume: 142.25
  Hydrophobic surface: 138.177  Hydrophilic surface: 191.213
 
 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.