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


CHEMBRIDGE-ZINC02985238

 MMsINC code: MMs00745815
Type: Neutral
Formula: C17H19BrO4
SMILES:   Brc1ccc(OCCOCCOc2cc(OC)ccc2)cc1
InChI:   InChI=1/C17H19BrO4/c1-19-16-3-2-4-17(13-16)22-12-10-20-9-11-21-15-7-5-14(18)6-8-15/h2-8,13H,9-12H2,1H3

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)=85.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.239 g/mol  logS: -4.56339  SlogP: 3.9321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811977  Sterimol/B1: 2.49069  Sterimol/B2: 3.5016  Sterimol/B3: 4.92782
  Sterimol/B4: 7.6311  Sterimol/L: 18.3435 
 
 Surface and Volume Properties
  Accessible surface: 639.664  Positive charged surface: 394.528  Negative charged surface: 245.136  Volume: 318
  Hydrophobic surface: 614.37  Hydrophilic surface: 25.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.