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


PUBCHEM-ZINC06425695

 MMsINC code: MMs03725197
Type: Neutral
Formula: C6H12O4
SMILES:   O(C(=O)C(O)C)CCOC
InChI:   InChI=1/C6H12O4/c1-5(7)6(8)10-4-3-9-2/h5,7H,3-4H2,1-2H3/t5-/m0/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)=34.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: -0.26602  SlogP: -0.4432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597115  Sterimol/B1: 2.22365  Sterimol/B2: 2.56748  Sterimol/B3: 3.23395
  Sterimol/B4: 5.1775  Sterimol/L: 11.9244 
 
 Surface and Volume Properties
  Accessible surface: 361.049  Positive charged surface: 285.348  Negative charged surface: 75.7016  Volume: 144.125
  Hydrophobic surface: 246.451  Hydrophilic surface: 114.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.