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


NCID-ZINC04743820

 MMsINC code: MMs02399662
Type: Ionized
Formula: C10H5Cl2O3-
SMILES:   Clc1cc(Cl)ccc1\C=C/C(=O)C(=O)[O-]
InChI:   InChI=1/C10H6Cl2O3/c11-7-3-1-6(8(12)5-7)2-4-9(13)10(14)15/h1-5H,(H,14,15)/p-1/b4-2-

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)=64.8404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.053 g/mol  logS: -3.92048  SlogP: 1.3256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141856  Sterimol/B1: 2.45565  Sterimol/B2: 2.53729  Sterimol/B3: 4.02803
  Sterimol/B4: 6.08201  Sterimol/L: 13.023 
 
 Surface and Volume Properties
  Accessible surface: 412.131  Positive charged surface: 133.491  Negative charged surface: 278.64  Volume: 194.375
  Hydrophobic surface: 290.546  Hydrophilic surface: 121.585
 
 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:


MMs02399661
NCID-ZINC04743820