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


ALFAAESAR-ZINC05224655

 MMsINC code: MMs00025343
Type: Neutral
Formula: C8H16O4
SMILES:   O1C(O)(C)C(OC(O)(C)C1C)C
InChI:   InChI=1/C8H16O4/c1-5-7(3,9)12-6(2)8(4,10)11-5/h5-6,9-10H,1-4H3/t5-,6-,7-,8+/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)=58.8974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.212 g/mol  logS: -1.04034  SlogP: 0.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258553  Sterimol/B1: 2.39755  Sterimol/B2: 2.53228  Sterimol/B3: 4.47284
  Sterimol/B4: 5.68226  Sterimol/L: 9.86769 
 
 Surface and Volume Properties
  Accessible surface: 355.629  Positive charged surface: 249.071  Negative charged surface: 106.558  Volume: 171.375
  Hydrophobic surface: 202.704  Hydrophilic surface: 152.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.