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CHEMBRIDGE-ZINC01171931

 MMsINC code: MMs00679392
Type: Neutral
Formula: C21H15F3N2O3
SMILES:   FC(F)(F)C=1Oc2c(cc(CC)c(O)c2)C(=O)C=1c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C21H15F3N2O3/c1-2-12-8-15-17(9-16(12)27)29-20(21(22,23)24)18(19(15)28)13-10-25-26(11-13)14-6-4-3-5-7-14/h3-11,27H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.356 g/mol  logS: -6.10872  SlogP: 5.10887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0486288  Sterimol/B1: 2.64476  Sterimol/B2: 2.72375  Sterimol/B3: 4.69436
  Sterimol/B4: 7.50497  Sterimol/L: 18.2216 
 
 Surface and Volume Properties
  Accessible surface: 617.745  Positive charged surface: 308.567  Negative charged surface: 309.178  Volume: 340
  Hydrophobic surface: 416.425  Hydrophilic surface: 201.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.