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


PUBCHEM-ZINC06412170

 MMsINC code: MMs03715376
Type: Neutral
Formula: C14H10Cl4O4
SMILES:   Clc1c(C(OC(CC)(C#C)C)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C14H10Cl4O4/c1-4-14(3,5-2)22-13(21)7-6(12(19)20)8(15)10(17)11(18)9(7)16/h1H,5H2,2-3H3,(H,19,20)/t14-/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)=58.6969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.042 g/mol  logS: -6.44801  SlogP: 4.95711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130148  Sterimol/B1: 3.20968  Sterimol/B2: 3.6626  Sterimol/B3: 4.79708
  Sterimol/B4: 7.07623  Sterimol/L: 13.6412 
 
 Surface and Volume Properties
  Accessible surface: 526.577  Positive charged surface: 174.795  Negative charged surface: 351.782  Volume: 298.75
  Hydrophobic surface: 403.093  Hydrophilic surface: 123.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03715377
PUBCHEM-ZINC06412170