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


KEYORGANICS-ZINC00168331

 MMsINC code: MMs02092926
Type: Neutral
Formula: C6H6ClNO
SMILES:   Clc1ncccc1CO
InChI:   InChI=1/C6H6ClNO/c7-6-5(4-9)2-1-3-8-6/h1-3,9H,4H2

Download   format file 
Drug Similarity  |  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)=21.4038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.573 g/mol  logS: -0.94331  SlogP: 1.4937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268819  Sterimol/B1: 2.37358  Sterimol/B2: 2.37654  Sterimol/B3: 2.46465
  Sterimol/B4: 5.90596  Sterimol/L: 9.54968 
 
 Surface and Volume Properties
  Accessible surface: 299.025  Positive charged surface: 166.854  Negative charged surface: 132.171  Volume: 125.5
  Hydrophobic surface: 222.474  Hydrophilic surface: 76.551
 
 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.