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


PUBCHEM-ZINC02171129

 MMsINC code: MMs02880142
Type: Ionized
Formula: C16H17Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OC(CCCCCC)C)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C16H18Cl4O4/c1-3-4-5-6-7-8(2)24-16(23)10-9(15(21)22)11(17)13(19)14(20)12(10)18/h8H,3-7H2,1-2H3,(H,21,22)/p-1/t8-/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)=33.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.12 g/mol  logS: -7.85069  SlogP: 5.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607165  Sterimol/B1: 3.69723  Sterimol/B2: 3.9571  Sterimol/B3: 4.97197
  Sterimol/B4: 7.42009  Sterimol/L: 16.6296 
 
 Surface and Volume Properties
  Accessible surface: 621.365  Positive charged surface: 280.007  Negative charged surface: 341.357  Volume: 340.5
  Hydrophobic surface: 498.314  Hydrophilic surface: 123.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02880141
PUBCHEM-ZINC02171129