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


CHEMBRIDGE-ZINC02824860

 MMsINC code: MMs00720629
Type: Neutral
Formula: C12H17Cl2NO
SMILES:   Clc1ccc(Cl)cc1OCCNC(CC)C
InChI:   InChI=1/C12H17Cl2NO/c1-3-9(2)15-6-7-16-12-8-10(13)4-5-11(12)14/h4-5,8-9,15H,3,6-7H2,1-2H3/t9-/m0/s1

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)=41.7359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.18 g/mol  logS: -3.52697  SlogP: 3.7603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926779  Sterimol/B1: 2.36148  Sterimol/B2: 3.09705  Sterimol/B3: 4.55765
  Sterimol/B4: 6.44197  Sterimol/L: 14.0791 
 
 Surface and Volume Properties
  Accessible surface: 500.309  Positive charged surface: 273.867  Negative charged surface: 226.443  Volume: 249.125
  Hydrophobic surface: 451.714  Hydrophilic surface: 48.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00720630
CHEMBRIDGE-ZINC02824860