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


CHEMBRIDGE-ZINC02991034

 MMsINC code: MMs00747105
Type: Neutral
Formula: C17H19BrO3
SMILES:   Brc1ccc(OCCCOc2cc(OCC)ccc2)cc1
InChI:   InChI=1/C17H19BrO3/c1-2-19-16-5-3-6-17(13-16)21-12-4-11-20-15-9-7-14(18)8-10-15/h3,5-10,13H,2,4,11-12H2,1H3

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)=65.7803 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: 0.0070103  Sterimol/B1: 2.37518  Sterimol/B2: 2.37882  Sterimol/B3: 3.09778
  Sterimol/B4: 5.36775  Sterimol/L: 22.0267 
 
 Surface and Volume Properties
  Accessible surface: 611.769  Positive charged surface: 347.646  Negative charged surface: 264.122  Volume: 310.625
  Hydrophobic surface: 569.294  Hydrophilic surface: 42.475
 
 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.