logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


KEYORGANICS-ZINC04105266

 MMsINC code: MMs02123077
Type: Neutral
Formula: C12H9ClFNO
SMILES:   Clc1cc(N)ccc1Oc1ccc(F)cc1
InChI:   InChI=1/C12H9ClFNO/c13-11-7-9(15)3-6-12(11)16-10-4-1-8(14)2-5-10/h1-7H,15H2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=58.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.661 g/mol  logS: -3.91774  SlogP: 3.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862986  Sterimol/B1: 2.31504  Sterimol/B2: 3.47286  Sterimol/B3: 4.43425
  Sterimol/B4: 5.41116  Sterimol/L: 13.0673 
 
 Surface and Volume Properties
  Accessible surface: 425.683  Positive charged surface: 206.63  Negative charged surface: 219.053  Volume: 206
  Hydrophobic surface: 364.329  Hydrophilic surface: 61.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.