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


ACROSORGANICS-ZINC03861678

 MMsINC code: MMs00016057
Type: Neutral
Formula: C3H7BrO
SMILES:   BrCC(O)C
InChI:   InChI=1/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/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)=8.77249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.992 g/mol  logS: -0.80874  SlogP: 0.7621  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240581  Sterimol/B1: 2.40812  Sterimol/B2: 2.73241  Sterimol/B3: 2.80389
  Sterimol/B4: 3.91618  Sterimol/L: 8.63629 
 
 Surface and Volume Properties
  Accessible surface: 264.771  Positive charged surface: 136.623  Negative charged surface: 128.148  Volume: 100.125
  Hydrophobic surface: 108.008  Hydrophilic surface: 156.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.