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


KEYORGANICS-ZINC01401808

 MMsINC code: MMs02106981
Type: Neutral
Formula: C13H11ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)Nc1ccc(OC)[n+]([O-])c1
InChI:   InChI=1/C13H11ClN2O3/c1-19-12-7-6-11(8-16(12)18)15-13(17)9-2-4-10(14)5-3-9/h2-8H,1H3,(H,15,17)

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)=104.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.695 g/mol  logS: -3.52595  SlogP: 2.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159386  Sterimol/B1: 2.49642  Sterimol/B2: 2.82427  Sterimol/B3: 3.52661
  Sterimol/B4: 4.2253  Sterimol/L: 17.5471 
 
 Surface and Volume Properties
  Accessible surface: 482.268  Positive charged surface: 245.734  Negative charged surface: 236.534  Volume: 241.125
  Hydrophobic surface: 410.523  Hydrophilic surface: 71.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.