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


PUBCHEM-ZINC02581350

 MMsINC code: MMs02903997
Type: Neutral
Formula: C6H11BrO3
SMILES:   BrCC(O)CC(OCC)=O
InChI:   InChI=1/C6H11BrO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m1/s1

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)=14.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.055 g/mol  logS: -1.09883  SlogP: 0.6954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671578  Sterimol/B1: 2.57644  Sterimol/B2: 2.75248  Sterimol/B3: 2.98747
  Sterimol/B4: 3.58438  Sterimol/L: 13.4577 
 
 Surface and Volume Properties
  Accessible surface: 381.236  Positive charged surface: 218.648  Negative charged surface: 162.588  Volume: 162.125
  Hydrophobic surface: 191.642  Hydrophilic surface: 189.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.