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


ACROSORGANICS-ZINC01866959

 MMsINC code: MMs00012167
Type: Neutral
Formula: C5H9BrO2
SMILES:   BrC(C(OCC)=O)C
InChI:   InChI=1/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3/t4-/m0/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)=12.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.029 g/mol  logS: -1.74666  SlogP: 1.7528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102937  Sterimol/B1: 2.56759  Sterimol/B2: 3.13396  Sterimol/B3: 3.73327
  Sterimol/B4: 3.92755  Sterimol/L: 10.7196 
 
 Surface and Volume Properties
  Accessible surface: 336.451  Positive charged surface: 178.108  Negative charged surface: 158.343  Volume: 138.375
  Hydrophobic surface: 175.214  Hydrophilic surface: 161.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.