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


PUBCHEM-ZINC05850076

 MMsINC code: MMs03416250
Type: Ionized
Formula: C9H16Cl2NO+
SMILES:   ClC1CC(Cl)C2C([NH2+]CCC2)C1O
InChI:   InChI=1/C9H15Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h5-9,12-13H,1-4H2/p+1/t5-,6-,7-,8+,9-/m0/s1

Download   format file 
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)=24.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.139 g/mol  logS: -1.64043  SlogP: 1.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18882  Sterimol/B1: 2.57027  Sterimol/B2: 3.81463  Sterimol/B3: 4.15981
  Sterimol/B4: 4.2032  Sterimol/L: 11.1159 
 
 Surface and Volume Properties
  Accessible surface: 386.108  Positive charged surface: 248.169  Negative charged surface: 137.939  Volume: 199.25
  Hydrophobic surface: 210.705  Hydrophilic surface: 175.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03416249
PUBCHEM-ZINC05850076