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


CHEMBRIDGE-ZINC02904824

 MMsINC code: MMs00740073
Type: Neutral
Formula: C16H17BrO3
SMILES:   Brc1ccc(OCCCOc2ccc(OC)cc2)cc1
InChI:   InChI=1/C16H17BrO3/c1-18-14-7-9-16(10-8-14)20-12-2-11-19-15-5-3-13(17)4-6-15/h3-10H,2,11-12H2,1H3

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)=68.9353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.213 g/mol  logS: -4.62252  SlogP: 4.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00762985  Sterimol/B1: 2.37605  Sterimol/B2: 2.37752  Sterimol/B3: 2.58389
  Sterimol/B4: 6.35904  Sterimol/L: 19.7447 
 
 Surface and Volume Properties
  Accessible surface: 581.752  Positive charged surface: 333.498  Negative charged surface: 248.254  Volume: 291.5
  Hydrophobic surface: 558.945  Hydrophilic surface: 22.807
 
 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.