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


ACROSORGANICS-ZINC01736014

 MMsINC code: MMs00011760
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)COCC)CC
InChI:   InChI=1/C6H12O3/c1-3-8-5-6(7)9-4-2/h3-5H2,1-2H3

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)=19.7437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.79577  SlogP: 0.586  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03572  Sterimol/B1: 2.37495  Sterimol/B2: 2.37536  Sterimol/B3: 2.67606
  Sterimol/B4: 3.24071  Sterimol/L: 13.2237 
 
 Surface and Volume Properties
  Accessible surface: 356.807  Positive charged surface: 271.859  Negative charged surface: 84.9481  Volume: 137.875
  Hydrophobic surface: 255.294  Hydrophilic surface: 101.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.