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


IBS-ZINC04769972

 MMsINC code: MMs01892333
Type: Ionized
Formula: C11H7BrO5-2
SMILES:   Brc1oc(cc1)\C=C(\C(=C\C(=O)[O-])\C)/C(=O)[O-]
InChI:   InChI=1/C11H9BrO5/c1-6(4-10(13)14)8(11(15)16)5-7-2-3-9(12)17-7/h2-5H,1H3,(H,13,14)(H,15,16)/p-2/b6-4-,8-5+

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)=48.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.076 g/mol  logS: -4.37587  SlogP: -0.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311721  Sterimol/B1: 2.55685  Sterimol/B2: 3.36326  Sterimol/B3: 5.8602
  Sterimol/B4: 6.01509  Sterimol/L: 11.3704 
 
 Surface and Volume Properties
  Accessible surface: 435.332  Positive charged surface: 153.141  Negative charged surface: 282.191  Volume: 225.25
  Hydrophobic surface: 274.617  Hydrophilic surface: 160.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:  
   
Parent related molecule:


MMs01892332
IBS-ZINC04769972