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


ENAMINE-ZINC03250837

 MMsINC code: MMs01330556
Type: Neutral
Formula: C12H9BrO4
SMILES:   Brc1oc(cc1)C(Oc1ccccc1OC)=O
InChI:   InChI=1/C12H9BrO4/c1-15-8-4-2-3-5-9(8)17-12(14)10-6-7-11(13)16-10/h2-7H,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)=64.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.104 g/mol  logS: -4.70254  SlogP: 3.2699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735529  Sterimol/B1: 2.39312  Sterimol/B2: 3.78315  Sterimol/B3: 4.29226
  Sterimol/B4: 7.30414  Sterimol/L: 14.2214 
 
 Surface and Volume Properties
  Accessible surface: 482.6  Positive charged surface: 232.986  Negative charged surface: 249.615  Volume: 228.125
  Hydrophobic surface: 432.328  Hydrophilic surface: 50.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.