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CHEMBRIDGE-ZINC01159136

 MMsINC code: MMs00675348
Type: Neutral
Formula: C19H17F3N2O3
SMILES:   FC(F)(F)c1[nH]nc(-c2ccc(OCC)c(C)c2O)c1Oc1ccccc1
InChI:   InChI=1/C19H17F3N2O3/c1-3-26-14-10-9-13(16(25)11(14)2)15-17(18(24-23-15)19(20,21)22)27-12-7-5-4-6-8-12/h4-10,25H,3H2,1-2H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.35 g/mol  logS: -5.38439  SlogP: 5.61202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097493  Sterimol/B1: 3.50575  Sterimol/B2: 4.55774  Sterimol/B3: 4.84777
  Sterimol/B4: 6.79095  Sterimol/L: 15.1327 
 
 Surface and Volume Properties
  Accessible surface: 597.455  Positive charged surface: 339.196  Negative charged surface: 258.259  Volume: 326.5
  Hydrophobic surface: 393.241  Hydrophilic surface: 204.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.