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


CHEMBRIDGE-ZINC02091003

MMsINC code: MMs00702167

Type: Neutral
Formula: C21H21ClO4
SMILES:   Clc1cc2c(OC(=O)C=C2CCCC)cc1OCc1cc(OC)ccc1
InChI:   InChI=1/C21H21ClO4/c1-3-4-7-15-10-21(23)26-19-12-20(18(22)11-17(15)19)25-13-14-6-5-8-16(9-14)24-2/h5-6,8-12H,3-4,7,13H2,1-2H3

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)=95.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.848 g/mol  logS: -7.25001  SlogP: 5.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464202  Sterimol/B1: 2.17817  Sterimol/B2: 3.44299  Sterimol/B3: 4.49735
  Sterimol/B4: 8.70524  Sterimol/L: 19.3211 
 
 Surface and Volume Properties
  Accessible surface: 653.232  Positive charged surface: 393.388  Negative charged surface: 259.844  Volume: 348.5
  Hydrophobic surface: 549.956  Hydrophilic surface: 103.276
 
 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.