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


CHEMBRIDGE-ZINC04700169

 MMsINC code: MMs00777781
Type: Ionized
Formula: C10H14Cl2NO+
SMILES:   Clc1cc(ccc1Cl)C[NH2+]CCOC
InChI:   InChI=1/C10H13Cl2NO/c1-14-5-4-13-7-8-2-3-9(11)10(12)6-8/h2-3,6,13H,4-5,7H2,1H3/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)=31.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.134 g/mol  logS: -2.71221  SlogP: 1.9696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980078  Sterimol/B1: 2.66942  Sterimol/B2: 3.29056  Sterimol/B3: 3.86854
  Sterimol/B4: 5.61271  Sterimol/L: 13.8085 
 
 Surface and Volume Properties
  Accessible surface: 459.378  Positive charged surface: 284.708  Negative charged surface: 174.67  Volume: 218.125
  Hydrophobic surface: 426.148  Hydrophilic surface: 33.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00777780
CHEMBRIDGE-ZINC04700169