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


MDPI-ZINC03847625

 MMsINC code: MMs02181140
Type: Neutral
Formula: C8H4Cl2O3
SMILES:   Clc1cc2c(cc1Cl)C(OC2O)=O
InChI:   InChI=1/C8H4Cl2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h1-2,7,11H/t7-/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)=22.2422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.023 g/mol  logS: -3.03578  SlogP: 2.2502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420924  Sterimol/B1: 2.54746  Sterimol/B2: 2.75702  Sterimol/B3: 2.93297
  Sterimol/B4: 6.09177  Sterimol/L: 10.7216 
 
 Surface and Volume Properties
  Accessible surface: 358.237  Positive charged surface: 131.39  Negative charged surface: 226.848  Volume: 164.125
  Hydrophobic surface: 232.214  Hydrophilic surface: 126.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.