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IBS-ZINC02290560

 MMsINC code: MMs01824904
Type: Neutral
Formula: C17H9F4NO2
SMILES:   Fc1ccccc1C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H9F4NO2/c18-13-4-2-1-3-12(13)15-22-14(16(23)24-15)9-10-5-7-11(8-6-10)17(19,20)21/h1-9H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.256 g/mol  logS: -6.40854  SlogP: 4.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016675  Sterimol/B1: 2.29722  Sterimol/B2: 2.39894  Sterimol/B3: 3.07025
  Sterimol/B4: 5.31839  Sterimol/L: 17.4343 
 
 Surface and Volume Properties
  Accessible surface: 522.775  Positive charged surface: 221.094  Negative charged surface: 301.681  Volume: 270.75
  Hydrophobic surface: 357.545  Hydrophilic surface: 165.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.