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


CHEMBRIDGE-ZINC05013446

 MMsINC code: MMs00826363
Type: Ionized
Formula: C10H14Cl2NO+
SMILES:   Clc1cc(OCCC[NH2+]C)ccc1Cl
InChI:   InChI=1/C10H13Cl2NO/c1-13-5-2-6-14-8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3/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)=29.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.134 g/mol  logS: -2.84816  SlogP: 1.9555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206261  Sterimol/B1: 2.38679  Sterimol/B2: 2.38917  Sterimol/B3: 4.29365
  Sterimol/B4: 4.62462  Sterimol/L: 16.154 
 
 Surface and Volume Properties
  Accessible surface: 463.132  Positive charged surface: 280.924  Negative charged surface: 182.208  Volume: 219.125
  Hydrophobic surface: 395.009  Hydrophilic surface: 68.123
 
 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:


MMs00826362
CHEMBRIDGE-ZINC05013446