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PUBCHEM-ZINC06102833

 MMsINC code: MMs03543740
Type: Neutral
Formula: C10H7F3O2
SMILES:   FC(F)(F)\C(=C/C(O)=O)\c1ccccc1
InChI:   InChI=1/C10H7F3O2/c11-10(12,13)8(6-9(14)15)7-4-2-1-3-5-7/h1-6H,(H,14,15)/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.158 g/mol  logS: -2.95268  SlogP: 3.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205324  Sterimol/B1: 3.14313  Sterimol/B2: 3.22616  Sterimol/B3: 4.53217
  Sterimol/B4: 4.70415  Sterimol/L: 10.1287 
 
 Surface and Volume Properties
  Accessible surface: 372.496  Positive charged surface: 158.541  Negative charged surface: 213.955  Volume: 173.125
  Hydrophobic surface: 195.353  Hydrophilic surface: 177.143
 
 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.