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


PUBCHEM-ZINC04774381

 MMsINC code: MMs03169259
Type: Neutral
Formula: C12H10Cl4O5
SMILES:   Clc1c(C(OCCC(O)C)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C12H10Cl4O5/c1-4(17)2-3-21-12(20)6-5(11(18)19)7(13)9(15)10(16)8(6)14/h4,17H,2-3H2,1H3,(H,18,19)/t4-/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)=42.0166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.019 g/mol  logS: -4.99961  SlogP: 3.9261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662423  Sterimol/B1: 2.42411  Sterimol/B2: 4.71334  Sterimol/B3: 4.90332
  Sterimol/B4: 5.59401  Sterimol/L: 15.9865 
 
 Surface and Volume Properties
  Accessible surface: 547.287  Positive charged surface: 219.533  Negative charged surface: 327.754  Volume: 279.375
  Hydrophobic surface: 376.365  Hydrophilic surface: 170.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03169260
PUBCHEM-ZINC04774381