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ALFAAESAR-ZINC04264751

 MMsINC code: MMs00024647
Type: Neutral
Formula: C8H4F4O
SMILES:   Fc1cc(ccc1C=O)C(F)(F)F
InChI:   InChI=1/C8H4F4O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.111 g/mol  logS: -2.74252  SlogP: 2.9685  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305243  Sterimol/B1: 2.15682  Sterimol/B2: 2.47018  Sterimol/B3: 2.81385
  Sterimol/B4: 5.03959  Sterimol/L: 10.1052 
 
 Surface and Volume Properties
  Accessible surface: 322.022  Positive charged surface: 116.014  Negative charged surface: 206.008  Volume: 140.625
  Hydrophobic surface: 160.138  Hydrophilic surface: 161.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.