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


OAKWOOD-ZINC02549437

 MMsINC code: MMs02545752
Type: Neutral
Formula: C12H7Cl3O4
SMILES:   Clc1cc(Cl)cc(Cl)c1OCc1oc(cc1)C(O)=O
InChI:   InChI=1/C12H7Cl3O4/c13-6-3-8(14)11(9(15)4-6)18-5-7-1-2-10(19-7)12(16)17/h1-4H,5H2,(H,16,17)

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)=47.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.543 g/mol  logS: -5.27992  SlogP: 4.7834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168532  Sterimol/B1: 2.71065  Sterimol/B2: 2.73112  Sterimol/B3: 3.0471
  Sterimol/B4: 6.39521  Sterimol/L: 16.161 
 
 Surface and Volume Properties
  Accessible surface: 494.679  Positive charged surface: 176.089  Negative charged surface: 318.589  Volume: 248.125
  Hydrophobic surface: 373.207  Hydrophilic surface: 121.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02545753
OAKWOOD-ZINC02549437