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


CHEMBRIDGE-ZINC00453738

 MMsINC code: MMs00619762
Type: Neutral
Formula: C10H11BrO3
SMILES:   Brc1cc(cc(OCC)c1OC)C=O
InChI:   InChI=1/C10H11BrO3/c1-3-14-9-5-7(6-12)4-8(11)10(9)13-2/h4-6H,3H2,1-2H3

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)=54.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.099 g/mol  logS: -2.90935  SlogP: 2.6689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524515  Sterimol/B1: 2.68482  Sterimol/B2: 2.78164  Sterimol/B3: 4.32672
  Sterimol/B4: 6.27541  Sterimol/L: 11.211 
 
 Surface and Volume Properties
  Accessible surface: 425.608  Positive charged surface: 254.674  Negative charged surface: 170.934  Volume: 207.75
  Hydrophobic surface: 329.238  Hydrophilic surface: 96.37
 
 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.