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CHEMBRIDGE-ZINC01171775

 MMsINC code: MMs00679356
Type: Neutral
Formula: C23H17F3N2O4
SMILES:   FC(F)(F)C=1Oc2c(cc(CC)c(OC(=O)C)c2)C(=O)C=1c1cn(nc1)-c1ccccc
1
InChI:   InChI=1/C23H17F3N2O4/c1-3-14-9-17-19(10-18(14)31-13(2)29)32-22(23(24,25)26)20(21(17)30)15-11-27-28(12-15)16-7-5-4-6-8-16/h4-12H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.393 g/mol  logS: -6.82419  SlogP: 5.32857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660819  Sterimol/B1: 2.31222  Sterimol/B2: 2.3764  Sterimol/B3: 6.08616
  Sterimol/B4: 7.94887  Sterimol/L: 19.9396 
 
 Surface and Volume Properties
  Accessible surface: 680.261  Positive charged surface: 340.688  Negative charged surface: 339.572  Volume: 379.875
  Hydrophobic surface: 483.89  Hydrophilic surface: 196.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.