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


NCID-ZINC01703934

 MMsINC code: MMs02332882
Type: Ionized
Formula: C12H9Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OCCCC)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C12H10Cl4O4/c1-2-3-4-20-12(19)6-5(11(17)18)7(13)9(15)10(16)8(6)14/h2-4H2,1H3,(H,17,18)/p-1

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)=31.6901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.012 g/mol  logS: -5.97782  SlogP: 3.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862851  Sterimol/B1: 2.64483  Sterimol/B2: 5.07206  Sterimol/B3: 5.08713
  Sterimol/B4: 5.1569  Sterimol/L: 15.5204 
 
 Surface and Volume Properties
  Accessible surface: 524.691  Positive charged surface: 185.513  Negative charged surface: 339.178  Volume: 271.5
  Hydrophobic surface: 405.918  Hydrophilic surface: 118.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02332881
NCID-ZINC01703934