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


PUBCHEM-ZINC04102274

 MMsINC code: MMs03091788
Type: Neutral
Formula: C8H16O4
SMILES:   O1C(C)C(O)C(OC)(CC1O)C
InChI:   InChI=1/C8H16O4/c1-5-7(10)8(2,11-3)4-6(9)12-5/h5-7,9-10H,4H2,1-3H3/t5-,6+,7-,8+/m0/s1

Download   format file 
Drug Similarity  |  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)=50.9176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.212 g/mol  logS: -0.3565  SlogP: -0.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278395  Sterimol/B1: 3.4663  Sterimol/B2: 3.88115  Sterimol/B3: 3.98585
  Sterimol/B4: 4.37989  Sterimol/L: 9.78575 
 
 Surface and Volume Properties
  Accessible surface: 353.751  Positive charged surface: 277.872  Negative charged surface: 75.8796  Volume: 171.5
  Hydrophobic surface: 228.33  Hydrophilic surface: 125.421
 
 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.