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MAYBRIDGE-ZINC02143681

 MMsINC code: MMs02158314
Type: Neutral
Formula: C21H14F6O
SMILES:   FC(F)(F)c1ccc(cc1)\C=C\1/CC\C(=C/c2ccc(cc2)C(F)(F)F)\C/1=O
InChI:   InChI=1/C21H14F6O/c22-20(23,24)17-7-1-13(2-8-17)11-15-5-6-16(19(15)28)12-14-3-9-18(10-4-14)21(25,26)27/h1-4,7-12H,5-6H2/b15-11-,16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.33 g/mol  logS: -6.51429  SlogP: 7.1771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0259651  Sterimol/B1: 2.904  Sterimol/B2: 3.2074  Sterimol/B3: 4.28417
  Sterimol/B4: 5.0377  Sterimol/L: 18.49 
 
 Surface and Volume Properties
  Accessible surface: 597.317  Positive charged surface: 228.214  Negative charged surface: 369.103  Volume: 325.625
  Hydrophobic surface: 369.087  Hydrophilic surface: 228.23
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.