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PUBCHEM-ZINC06438384

 MMsINC code: MMs03728866
Type: Neutral
Formula: C17H12F2O
SMILES:   Fc1ccccc1\C=C/C(=O)\C=C/c1ccccc1F
InChI:   InChI=1/C17H12F2O/c18-16-7-3-1-5-13(16)9-11-15(20)12-10-14-6-2-4-8-17(14)19/h1-12H/b11-9-,12-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.278 g/mol  logS: -5.05929  SlogP: 4.2605  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.250174  Sterimol/B1: 2.45629  Sterimol/B2: 3.45727  Sterimol/B3: 5.82555
  Sterimol/B4: 6.34197  Sterimol/L: 10.4536 
 
 Surface and Volume Properties
  Accessible surface: 472.655  Positive charged surface: 253.546  Negative charged surface: 219.109  Volume: 254.875
  Hydrophobic surface: 472.655  Hydrophilic surface: 0
 
 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.