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


PUBCHEM-ZINC03074872

 MMsINC code: MMs02989882
Type: Neutral
Formula: C7H14O4
SMILES:   O(C(=O)CC(O)COC)CC
InChI:   InChI=1/C7H14O4/c1-3-11-7(9)4-6(8)5-10-2/h6,8H,3-5H2,1-2H3/t6-/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)=24.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.185 g/mol  logS: -0.14794  SlogP: -0.0531  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454726  Sterimol/B1: 2.46515  Sterimol/B2: 2.67452  Sterimol/B3: 2.98481
  Sterimol/B4: 3.92212  Sterimol/L: 14.4113 
 
 Surface and Volume Properties
  Accessible surface: 389.616  Positive charged surface: 308.608  Negative charged surface: 81.0076  Volume: 162.5
  Hydrophobic surface: 280.176  Hydrophilic surface: 109.44
 
 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.