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


CHEMBRIDGE-ZINC02932754

 MMsINC code: MMs00742309
Type: Ionized
Formula: C10H14Cl2NO2+
SMILES:   Clc1cc(Cl)ccc1OCC[NH2+]CCO
InChI:   InChI=1/C10H13Cl2NO2/c11-8-1-2-10(9(12)7-8)15-6-4-13-3-5-14/h1-2,7,13-14H,3-6H2/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)=37.5598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.133 g/mol  logS: -2.44385  SlogP: 0.9279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782065  Sterimol/B1: 2.97895  Sterimol/B2: 3.18577  Sterimol/B3: 4.13889
  Sterimol/B4: 5.08426  Sterimol/L: 14.9617 
 
 Surface and Volume Properties
  Accessible surface: 469.391  Positive charged surface: 280.341  Negative charged surface: 189.05  Volume: 224.625
  Hydrophobic surface: 399.268  Hydrophilic surface: 70.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00742308
CHEMBRIDGE-ZINC02932754