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PUBCHEM-ZINC06457830

 MMsINC code: MMs03744095
Type: Neutral
Formula: C12H9F4NO2
SMILES:   FC(F)(C(F)F)c1onc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C12H9F4NO2/c1-18-8-4-2-7(3-5-8)9-6-10(19-17-9)12(15,16)11(13)14/h2-6,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.201 g/mol  logS: -3.83472  SlogP: 4.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295191  Sterimol/B1: 2.15882  Sterimol/B2: 2.86645  Sterimol/B3: 2.91268
  Sterimol/B4: 5.26151  Sterimol/L: 15.499 
 
 Surface and Volume Properties
  Accessible surface: 455.778  Positive charged surface: 203.932  Negative charged surface: 251.846  Volume: 216
  Hydrophobic surface: 280.346  Hydrophilic surface: 175.432
 
 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.