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PUBCHEM-ZINC00039650

 MMsINC code: MMs02628627
Type: Neutral
Formula: C8H6F3NO2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NO
InChI:   InChI=1/C8H6F3NO2/c9-8(10,11)6-3-1-2-5(4-6)7(13)12-14/h1-4,14H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.135 g/mol  logS: -2.49694  SlogP: 2.1359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192962  Sterimol/B1: 2.15503  Sterimol/B2: 2.5647  Sterimol/B3: 2.81674
  Sterimol/B4: 5.75802  Sterimol/L: 11.942 
 
 Surface and Volume Properties
  Accessible surface: 353.123  Positive charged surface: 127.343  Negative charged surface: 225.78  Volume: 155.375
  Hydrophobic surface: 129.807  Hydrophilic surface: 223.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.