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CHEMDIV-ZINC02982790

 MMsINC code: MMs00900540
Type: Neutral
Formula: C14H11F3O3
SMILES:   FC(F)(F)C1=CC(Oc2c1ccc(OCC=C)c2C)=O
InChI:   InChI=1/C14H11F3O3/c1-3-6-19-11-5-4-9-10(14(15,16)17)7-12(18)20-13(9)8(11)2/h3-5,7H,1,6H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.233 g/mol  logS: -4.57066  SlogP: 3.84442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257918  Sterimol/B1: 2.0943  Sterimol/B2: 2.59962  Sterimol/B3: 2.68702
  Sterimol/B4: 6.93688  Sterimol/L: 14.6087 
 
 Surface and Volume Properties
  Accessible surface: 476.712  Positive charged surface: 221.958  Negative charged surface: 254.754  Volume: 237.375
  Hydrophobic surface: 259.308  Hydrophilic surface: 217.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.