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


NCID-ZINC01622506

 MMsINC code: MMs02270214
Type: Ionized
Formula: C23H22Cl2O6-2
SMILES:   Clc1cc(cc(C(=O)[O-])c1OC)C(=CCCCCC)c1cc(C(=O)[O-])c(OC)c(Cl)
c1
InChI:   InChI=1/C23H24Cl2O6/c1-4-5-6-7-8-15(13-9-16(22(26)27)20(30-2)18(24)11-13)14-10-17(23(28)29)21(31-3)19(25)12-14/h8-12H,4-7H2,1-3H3,(H,26,27)(H,28,29)/p-2

Download   format file 
Drug Similarity  |  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)=100.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.329 g/mol  logS: -8.67938  SlogP: 3.56689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114135  Sterimol/B1: 3.89833  Sterimol/B2: 4.89294  Sterimol/B3: 5.03395
  Sterimol/B4: 10.77  Sterimol/L: 17.4993 
 
 Surface and Volume Properties
  Accessible surface: 744.542  Positive charged surface: 404.418  Negative charged surface: 340.125  Volume: 414.75
  Hydrophobic surface: 548.008  Hydrophilic surface: 196.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:  
   
Parent related molecule:


MMs02270213
NCID-ZINC01622506