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


CHEMSTAR-ZINC00330043

 MMsINC code: MMs01074708
Type: Neutral
Formula: C7H4BrNO4
SMILES:   Brc1c(cccc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)

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)=62.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.016 g/mol  logS: -3.2349  SlogP: 2.0555  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.76286e-07  Sterimol/B1: 2.16416  Sterimol/B2: 2.16784  Sterimol/B3: 2.5618
  Sterimol/B4: 6.82183  Sterimol/L: 11.1278 
 
 Surface and Volume Properties
  Accessible surface: 342.944  Positive charged surface: 125.449  Negative charged surface: 217.494  Volume: 160.875
  Hydrophobic surface: 191.84  Hydrophilic surface: 151.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01074709
CHEMSTAR-ZINC00330043