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


CHEMBRIDGE-ZINC02930907

 MMsINC code: MMs00741921
Type: Ionized
Formula: C12H18Cl2NO+
SMILES:   Clc1ccc(Cl)cc1OCC[NH2+]C(C)(C)C
InChI:   InChI=1/C12H17Cl2NO/c1-12(2,3)15-6-7-16-11-8-9(13)4-5-10(11)14/h4-5,8,15H,6-7H2,1-3H3/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)=45.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.188 g/mol  logS: -3.62802  SlogP: 2.7341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786065  Sterimol/B1: 2.12996  Sterimol/B2: 4.10499  Sterimol/B3: 4.30078
  Sterimol/B4: 4.92222  Sterimol/L: 14.3547 
 
 Surface and Volume Properties
  Accessible surface: 470.404  Positive charged surface: 263.28  Negative charged surface: 207.124  Volume: 250.5
  Hydrophobic surface: 406.777  Hydrophilic surface: 63.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00741920
CHEMBRIDGE-ZINC02930907