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OAKWOOD-ZINC01257235

 MMsINC code: MMs02543144
Type: Neutral
Formula: C14H9F3O
SMILES:   FC(F)(F)c1ccccc1-c1ccc(cc1)C=O
InChI:   InChI=1/C14H9F3O/c15-14(16,17)13-4-2-1-3-12(13)11-7-5-10(9-18)6-8-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.219 g/mol  logS: -4.87392  SlogP: 4.4964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0816529  Sterimol/B1: 2.40249  Sterimol/B2: 2.50335  Sterimol/B3: 3.64128
  Sterimol/B4: 6.06426  Sterimol/L: 13.4276 
 
 Surface and Volume Properties
  Accessible surface: 418.277  Positive charged surface: 192.278  Negative charged surface: 224.052  Volume: 214.25
  Hydrophobic surface: 277.757  Hydrophilic surface: 140.52
 
 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.