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


OAKWOOD-ZINC00373419

 MMsINC code: MMs02542889
Type: Neutral
Formula: C12H7Cl3O3
SMILES:   Clc1cc(Cl)cc(Cl)c1OCc1oc(cc1)C=O
InChI:   InChI=1/C12H7Cl3O3/c13-7-3-10(14)12(11(15)4-7)17-6-9-2-1-8(5-16)18-9/h1-5H,6H2

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)=51.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.544 g/mol  logS: -5.31663  SlogP: 4.8977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184546  Sterimol/B1: 2.68718  Sterimol/B2: 2.68927  Sterimol/B3: 3.32873
  Sterimol/B4: 6.15157  Sterimol/L: 15.7368 
 
 Surface and Volume Properties
  Accessible surface: 478.135  Positive charged surface: 173.058  Negative charged surface: 305.077  Volume: 238.75
  Hydrophobic surface: 394.363  Hydrophilic surface: 83.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.