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


NCID-ZINC01703925

 MMsINC code: MMs02332872
Type: Ionized
Formula: C15H15Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OCCCC(CC)C)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C15H16Cl4O4/c1-3-7(2)5-4-6-23-15(22)9-8(14(20)21)10(16)12(18)13(19)11(9)17/h7H,3-6H2,1-2H3,(H,20,21)/p-1/t7-/m0/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)=38.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.093 g/mol  logS: -7.52348  SlogP: 4.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747264  Sterimol/B1: 3.68698  Sterimol/B2: 4.64688  Sterimol/B3: 4.80094
  Sterimol/B4: 5.18773  Sterimol/L: 17.8955 
 
 Surface and Volume Properties
  Accessible surface: 601.735  Positive charged surface: 246.939  Negative charged surface: 354.796  Volume: 323.875
  Hydrophobic surface: 467.242  Hydrophilic surface: 134.493
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02332871
NCID-ZINC01703925