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


NCID-ZINC05600271

 MMsINC code: MMs02478909
Type: Ionized
Formula: C13H9Cl4O5-
SMILES:   Clc1c(C(=O)[O-])c(C(OCC2OCCC2)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C13H10Cl4O5/c14-8-6(12(18)19)7(9(15)11(17)10(8)16)13(20)22-4-5-2-1-3-21-5/h5H,1-4H2,(H,18,19)/p-1/t5-/m1/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)=48.3469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.022 g/mol  logS: -5.62864  SlogP: 2.9995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091259  Sterimol/B1: 2.93932  Sterimol/B2: 4.87736  Sterimol/B3: 4.94807
  Sterimol/B4: 5.36239  Sterimol/L: 15.3292 
 
 Surface and Volume Properties
  Accessible surface: 545.325  Positive charged surface: 210.652  Negative charged surface: 334.673  Volume: 285.5
  Hydrophobic surface: 440.196  Hydrophilic surface: 105.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs02478908
NCID-ZINC05600271