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ENAMINE-ZINC03328891

 MMsINC code: MMs01375327
Type: Neutral
Formula: C17H9ClF3NO2
SMILES:   Clc1cc(ccc1)C=1OC(=O)/C(/N=1)=C\c1ccccc1C(F)(F)F
InChI:   InChI=1/C17H9ClF3NO2/c18-12-6-3-5-11(8-12)15-22-14(16(23)24-15)9-10-4-1-2-7-13(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)=90.3373 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: 0.0280294  Sterimol/B1: 2.43852  Sterimol/B2: 2.50789  Sterimol/B3: 3.83575
  Sterimol/B4: 6.53346  Sterimol/L: 16.2017 
 
 Surface and Volume Properties
  Accessible surface: 531.59  Positive charged surface: 200.017  Negative charged surface: 331.573  Volume: 282
  Hydrophobic surface: 375.31  Hydrophilic surface: 156.28
 
 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.