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IBS-ZINC05646268

 MMsINC code: MMs01957179
Type: Neutral
Formula: C19H17F3N2O4
SMILES:   FC(F)(F)c1[nH]nc(c1-c1cc(OC)c(OC)cc1)-c1ccc(OC)cc1O
InChI:   InChI=1/C19H17F3N2O4/c1-26-11-5-6-12(13(25)9-11)17-16(18(24-23-17)19(20,21)22)10-4-7-14(27-2)15(8-10)28-3/h4-9,25H,1-3H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.349 g/mol  logS: -5.64114  SlogP: 4.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259817  Sterimol/B1: 3.68848  Sterimol/B2: 4.57954  Sterimol/B3: 5.43552
  Sterimol/B4: 8.34426  Sterimol/L: 13.0407 
 
 Surface and Volume Properties
  Accessible surface: 605.157  Positive charged surface: 407.289  Negative charged surface: 197.868  Volume: 335.125
  Hydrophobic surface: 392.501  Hydrophilic surface: 212.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.