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NCID-ZINC01617350

 MMsINC code: MMs02266552
Type: Neutral
Formula: C11H12F2O
SMILES:   FC(F)(OCC)\C=C\c1ccccc1
InChI:   InChI=1/C11H12F2O/c1-2-14-11(12,13)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.212 g/mol  logS: -3.09341  SlogP: 3.749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493268  Sterimol/B1: 2.49693  Sterimol/B2: 3.37484  Sterimol/B3: 4.36623
  Sterimol/B4: 4.59253  Sterimol/L: 14.4495 
 
 Surface and Volume Properties
  Accessible surface: 420.438  Positive charged surface: 224.781  Negative charged surface: 195.657  Volume: 190.375
  Hydrophobic surface: 325.665  Hydrophilic surface: 94.773
 
 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.