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


PUBCHEM-ZINC05828666

 MMsINC code: MMs03404085
Type: Neutral
Formula: C5H9Br2NO2
SMILES:   BrC(Br)(CCN)CC(O)=O
InChI:   InChI=1/C5H9Br2NO2/c6-5(7,1-2-8)3-4(9)10/h1-3,8H2,(H,9,10)

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)=10.0157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.94 g/mol  logS: -1.60445  SlogP: 1.7159  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0864233  Sterimol/B1: 2.35619  Sterimol/B2: 3.48592  Sterimol/B3: 4.03092
  Sterimol/B4: 4.29464  Sterimol/L: 11.6096 
 
 Surface and Volume Properties
  Accessible surface: 355.877  Positive charged surface: 170.311  Negative charged surface: 185.565  Volume: 170.5
  Hydrophobic surface: 85.4108  Hydrophilic surface: 270.4662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.