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


NCID-ZINC01621358

 MMsINC code: MMs02269306
Type: Neutral
Formula: C8H6BrNO5
SMILES:   Brc1cc(O)c(OC)c([N+](=O)[O-])c1C=O
InChI:   InChI=1/C8H6BrNO5/c1-15-8-6(12)2-5(9)4(3-11)7(8)10(13)14/h2-3,12H,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)=67.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.042 g/mol  logS: -2.96004  SlogP: 1.884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0864784  Sterimol/B1: 2.22923  Sterimol/B2: 3.88415  Sterimol/B3: 3.99793
  Sterimol/B4: 5.25685  Sterimol/L: 10.9283 
 
 Surface and Volume Properties
  Accessible surface: 387.308  Positive charged surface: 184.431  Negative charged surface: 202.877  Volume: 186.25
  Hydrophobic surface: 221.562  Hydrophilic surface: 165.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.