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


PUBCHEM-ZINC05907660

 MMsINC code: MMs03439404
Type: Ionized
Formula: C11H16Cl2NO+
SMILES:   Clc1cccc(Cl)c1C[NH2+]C(CC)CO
InChI:   InChI=1/C11H15Cl2NO/c1-2-8(7-15)14-6-9-10(12)4-3-5-11(9)13/h3-5,8,14-15H,2,6-7H2,1H3/p+1/t8-/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)=19.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.161 g/mol  logS: -2.89601  SlogP: 2.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839693  Sterimol/B1: 2.77745  Sterimol/B2: 2.8471  Sterimol/B3: 3.49335
  Sterimol/B4: 6.76327  Sterimol/L: 12.4289 
 
 Surface and Volume Properties
  Accessible surface: 446.558  Positive charged surface: 259.376  Negative charged surface: 187.182  Volume: 232.375
  Hydrophobic surface: 377.092  Hydrophilic surface: 69.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03439403
PUBCHEM-ZINC05907660