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


PUBCHEM-ZINC00390910

 MMsINC code: MMs02671815
Type: Neutral
Formula: C6H12O4
SMILES:   O1CCOC(OC)C1OC
InChI:   InChI=1/C6H12O4/c1-7-5-6(8-2)10-4-3-9-5/h5-6H,3-4H2,1-2H3/t5-,6-/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)=48.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: -0.0714  SlogP: -0.0218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114113  Sterimol/B1: 2.37005  Sterimol/B2: 2.6063  Sterimol/B3: 2.84346
  Sterimol/B4: 6.04249  Sterimol/L: 9.57278 
 
 Surface and Volume Properties
  Accessible surface: 343.155  Positive charged surface: 313.38  Negative charged surface: 29.7744  Volume: 142.25
  Hydrophobic surface: 311.239  Hydrophilic surface: 31.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.