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ENAMINE-ZINC03349259

 MMsINC code: MMs01388482
Type: Neutral
Formula: C17H9ClF3NO2
SMILES:   Clc1ccccc1\C=C\1/N=C(OC/1=O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H9ClF3NO2/c18-13-4-2-1-3-11(13)9-14-16(23)24-15(22-14)10-5-7-12(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)=98.1088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.711 g/mol  logS: -6.84785  SlogP: 5.0148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00829703  Sterimol/B1: 2.17398  Sterimol/B2: 2.68253  Sterimol/B3: 3.14129
  Sterimol/B4: 8.09733  Sterimol/L: 16.0038 
 
 Surface and Volume Properties
  Accessible surface: 538.603  Positive charged surface: 187.661  Negative charged surface: 350.942  Volume: 284
  Hydrophobic surface: 356.51  Hydrophilic surface: 182.093
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.