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MAYBRIDGE-ZINC00123933

 MMsINC code: MMs02135817
Type: Neutral
Formula: C14H11F3N2O3
SMILES:   FC(F)(F)c1nc(Oc2ccccc2)c(cn1)C(OCC)=O
InChI:   InChI=1/C14H11F3N2O3/c1-2-21-12(20)10-8-18-13(14(15,16)17)19-11(10)22-9-6-4-3-5-7-9/h3-8H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.247 g/mol  logS: -3.97902  SlogP: 3.7759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664165  Sterimol/B1: 3.42076  Sterimol/B2: 3.48558  Sterimol/B3: 3.57213
  Sterimol/B4: 7.05285  Sterimol/L: 15.2862 
 
 Surface and Volume Properties
  Accessible surface: 532.34  Positive charged surface: 292.25  Negative charged surface: 240.089  Volume: 255.625
  Hydrophobic surface: 341.45  Hydrophilic surface: 190.89
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.