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CHEMBRIDGE-ZINC04755668

 MMsINC code: MMs00785146
Type: Neutral
Formula: C16H11F3N2O4
SMILES:   FC(F)(F)c1[nH]nc(-c2ccc(O)c(O)c2O)c1Oc1ccccc1
InChI:   InChI=1/C16H11F3N2O4/c17-16(18,19)15-14(25-8-4-2-1-3-5-8)11(20-21-15)9-6-7-10(22)13(24)12(9)23/h1-7,22-24H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.268 g/mol  logS: -4.12243  SlogP: 4.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141565  Sterimol/B1: 2.61497  Sterimol/B2: 3.10329  Sterimol/B3: 4.88972
  Sterimol/B4: 8.28795  Sterimol/L: 12.2988 
 
 Surface and Volume Properties
  Accessible surface: 524.573  Positive charged surface: 267.886  Negative charged surface: 256.687  Volume: 279.75
  Hydrophobic surface: 248.018  Hydrophilic surface: 276.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.