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MAYBRIDGE-ZINC02143744

MMsINC code: MMs02158317

Type: Neutral
Formula: C22H16F6O
SMILES:   FC(F)(F)c1ccc(cc1)\C=C/1\CCC\C(=C/c2ccc(cc2)C(F)(F)F)\C\1=O
InChI:   InChI=1/C22H16F6O/c23-21(24,25)18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)29)13-15-6-10-19(11-7-15)22(26,27)28/h4-13H,1-3H2/b16-12+,17-13+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.357 g/mol  logS: -7.02951  SlogP: 7.5672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524153  Sterimol/B1: 3.34409  Sterimol/B2: 3.43694  Sterimol/B3: 4.46527
  Sterimol/B4: 4.51823  Sterimol/L: 19.6244 
 
 Surface and Volume Properties
  Accessible surface: 615.451  Positive charged surface: 238.41  Negative charged surface: 377.041  Volume: 341.375
  Hydrophobic surface: 372.322  Hydrophilic surface: 243.129
 
 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.