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


CHEMBRIDGE-ZINC03000659

 MMsINC code: MMs00749500
Type: Neutral
Formula: C12H17Cl2NO2
SMILES:   Clc1cc(OCCCNCCOC)ccc1Cl
InChI:   InChI=1/C12H17Cl2NO2/c1-16-8-6-15-5-2-7-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3

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)=41.2986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.179 g/mol  logS: -3.01519  SlogP: 2.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199668  Sterimol/B1: 2.32894  Sterimol/B2: 3.02129  Sterimol/B3: 3.41665
  Sterimol/B4: 5.82538  Sterimol/L: 18.6544 
 
 Surface and Volume Properties
  Accessible surface: 538.024  Positive charged surface: 345.623  Negative charged surface: 192.401  Volume: 255.125
  Hydrophobic surface: 510.319  Hydrophilic surface: 27.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00749501
CHEMBRIDGE-ZINC03000659