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


CHEMBRIDGE-ZINC02904466

 MMsINC code: MMs00739967
Type: Neutral
Formula: C17H18Cl2O3
SMILES:   Clc1c(OCCCCOc2cc(OC)ccc2)cccc1Cl
InChI:   InChI=1/C17H18Cl2O3/c1-20-13-6-4-7-14(12-13)21-10-2-3-11-22-16-9-5-8-15(18)17(16)19/h4-9,12H,2-3,10-11H2,1H3

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)=78.4149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.234 g/mol  logS: -5.20248  SlogP: 5.24  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00705521  Sterimol/B1: 2.37455  Sterimol/B2: 2.38071  Sterimol/B3: 3.25319
  Sterimol/B4: 5.79159  Sterimol/L: 21.2178 
 
 Surface and Volume Properties
  Accessible surface: 618.265  Positive charged surface: 351.493  Negative charged surface: 266.771  Volume: 313
  Hydrophobic surface: 598.866  Hydrophilic surface: 19.399
 
 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.