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


KEYORGANICS-ZINC01383225

 MMsINC code: MMs02094544
Type: Neutral
Formula: C12H12ClNO2
SMILES:   Clc1ccc(OCc2c(noc2C)C)cc1
InChI:   InChI=1/C12H12ClNO2/c1-8-12(9(2)16-14-8)7-15-11-5-3-10(13)4-6-11/h3-6H,7H2,1-2H3

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)=51.5587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.686 g/mol  logS: -3.21058  SlogP: 3.79024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129695  Sterimol/B1: 2.06882  Sterimol/B2: 3.68625  Sterimol/B3: 3.90853
  Sterimol/B4: 7.16712  Sterimol/L: 14.0505 
 
 Surface and Volume Properties
  Accessible surface: 450.674  Positive charged surface: 212.769  Negative charged surface: 237.905  Volume: 218.25
  Hydrophobic surface: 416.091  Hydrophilic surface: 34.583
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.