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


CHEMBRIDGE-ZINC02983616

 MMsINC code: MMs00745155
Type: Neutral
Formula: C17H19BrO3
SMILES:   Brc1cc(OCCCOc2cc(OCC)ccc2)ccc1
InChI:   InChI=1/C17H19BrO3/c1-2-19-16-8-4-9-17(13-16)21-11-5-10-20-15-7-3-6-14(18)12-15/h3-4,6-9,12-13H,2,5,10-11H2,1H3

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)=64.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.24 g/mol  logS: -4.94973  SlogP: 4.6957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00708706  Sterimol/B1: 2.3751  Sterimol/B2: 2.3786  Sterimol/B3: 3.12195
  Sterimol/B4: 6.23962  Sterimol/L: 20.6094 
 
 Surface and Volume Properties
  Accessible surface: 613.378  Positive charged surface: 346.853  Negative charged surface: 266.525  Volume: 309.75
  Hydrophobic surface: 570.904  Hydrophilic surface: 42.474
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.