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IBS-ZINC05646116

 MMsINC code: MMs01957178
Type: Neutral
Formula: C20H19F3N2O4
SMILES:   FC(F)(F)c1[nH]nc(c1-c1cc(OC)c(OC)cc1)-c1ccc(OCC)cc1O
InChI:   InChI=1/C20H19F3N2O4/c1-4-29-12-6-7-13(14(26)10-12)18-17(19(25-24-18)20(21,22)23)11-5-8-15(27-2)16(9-11)28-3/h5-10,26H,4H2,1-3H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.376 g/mol  logS: -5.96835  SlogP: 5.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19571  Sterimol/B1: 4.22734  Sterimol/B2: 5.01708  Sterimol/B3: 5.71782
  Sterimol/B4: 7.18125  Sterimol/L: 15.0021 
 
 Surface and Volume Properties
  Accessible surface: 640.792  Positive charged surface: 421.679  Negative charged surface: 219.113  Volume: 352.375
  Hydrophobic surface: 408.158  Hydrophilic surface: 232.634
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.