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


PUBCHEM-ZINC02981189

 MMsINC code: MMs02973413
Type: Ionized
Formula: C13H20Cl2NO2+
SMILES:   Clc1c(OCCOCC[NH2+]C(C)C)cccc1Cl
InChI:   InChI=1/C13H19Cl2NO2/c1-10(2)16-6-7-17-8-9-18-12-5-3-4-11(14)13(12)15/h3-5,10,16H,6-9H2,1-2H3/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)=49.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.214 g/mol  logS: -3.44345  SlogP: 2.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557902  Sterimol/B1: 2.9659  Sterimol/B2: 3.52529  Sterimol/B3: 4.71463
  Sterimol/B4: 5.97901  Sterimol/L: 14.2586 
 
 Surface and Volume Properties
  Accessible surface: 515.252  Positive charged surface: 336.611  Negative charged surface: 178.642  Volume: 280.75
  Hydrophobic surface: 451.794  Hydrophilic surface: 63.458
 
 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:


MMs02973412
PUBCHEM-ZINC02981189