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


CHEMBRIDGE-ZINC01886763

MMsINC code: MMs00699504

Type: Neutral
Formula: C20H16Cl2O5
SMILES:   Clc1cc(Cl)ccc1OCCCC(Oc1cc2OC(=O)C=C(c2cc1)C)=O
InChI:   InChI=1/C20H16Cl2O5/c1-12-9-20(24)27-18-11-14(5-6-15(12)18)26-19(23)3-2-8-25-17-7-4-13(21)10-16(17)22/h4-7,9-11H,2-3,8H2,1H3

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)=94.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.249 g/mol  logS: -6.84455  SlogP: 5.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299111  Sterimol/B1: 3.26883  Sterimol/B2: 3.58526  Sterimol/B3: 4.2353
  Sterimol/B4: 5.72703  Sterimol/L: 22.0891 
 
 Surface and Volume Properties
  Accessible surface: 662.54  Positive charged surface: 316.032  Negative charged surface: 346.509  Volume: 350.625
  Hydrophobic surface: 560.032  Hydrophilic surface: 102.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.