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CHEMBRIDGE-ZINC01172070

 MMsINC code: MMs00679481
Type: Neutral
Formula: C20H19F3N2O3
SMILES:   FC(F)(F)c1[nH]nc(-c2ccc(O)c(C)c2O)c1Oc1ccc(cc1)CCC
InChI:   InChI=1/C20H19F3N2O3/c1-3-4-12-5-7-13(8-6-12)28-18-16(24-25-19(18)20(21,22)23)14-9-10-15(26)11(2)17(14)27/h5-10,26-27H,3-4H2,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.377 g/mol  logS: -6.14921  SlogP: 5.87139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129004  Sterimol/B1: 2.59925  Sterimol/B2: 3.42797  Sterimol/B3: 5.412
  Sterimol/B4: 9.5805  Sterimol/L: 15.3194 
 
 Surface and Volume Properties
  Accessible surface: 622.924  Positive charged surface: 357.382  Negative charged surface: 265.542  Volume: 343.125
  Hydrophobic surface: 377.242  Hydrophilic surface: 245.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.