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


CHEMBRIDGE-ZINC02931108

 MMsINC code: MMs00741965
Type: Ionized
Formula: C13H18Cl2NO2+
SMILES:   Clc1ccc(Cl)cc1OCCC[NH+]1CCOCC1
InChI:   InChI=1/C13H17Cl2NO2/c14-11-2-3-12(15)13(10-11)18-7-1-4-16-5-8-17-9-6-16/h2-3,10H,1,4-9H2/p+1

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)=66.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.198 g/mol  logS: -3.27059  SlogP: 1.6774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347996  Sterimol/B1: 3.11271  Sterimol/B2: 3.28044  Sterimol/B3: 4.65073
  Sterimol/B4: 5.09642  Sterimol/L: 16.1684 
 
 Surface and Volume Properties
  Accessible surface: 532.075  Positive charged surface: 333.839  Negative charged surface: 198.237  Volume: 267.75
  Hydrophobic surface: 492.958  Hydrophilic surface: 39.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00741964
CHEMBRIDGE-ZINC02931108