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MAYBRIDGE-ZINC00159694

 MMsINC code: MMs02143852
Type: Neutral
Formula: C11H9F3O
SMILES:   FC(F)(F)c1cc(ccc1)\C=C\C(=O)C
InChI:   InChI=1/C11H9F3O/c1-8(15)5-6-9-3-2-4-10(7-9)11(12,13)14/h2-7H,1H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.186 g/mol  logS: -3.25952  SlogP: 3.6191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0172108  Sterimol/B1: 2.63531  Sterimol/B2: 2.64083  Sterimol/B3: 3.75918
  Sterimol/B4: 4.43361  Sterimol/L: 13.5776 
 
 Surface and Volume Properties
  Accessible surface: 400.688  Positive charged surface: 155.889  Negative charged surface: 244.799  Volume: 185.25
  Hydrophobic surface: 257.666  Hydrophilic surface: 143.022
 
 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.