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


PUBCHEM-ZINC05859050

 MMsINC code: MMs03421366
Type: Neutral
Formula: C7H16O3
SMILES:   O(CC(O)C)CCOCC
InChI:   InChI=1/C7H16O3/c1-3-9-4-5-10-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/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)=30.3391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.202 g/mol  logS: -0.3277  SlogP: 0.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751518  Sterimol/B1: 2.28997  Sterimol/B2: 2.78536  Sterimol/B3: 3.68684
  Sterimol/B4: 5.31654  Sterimol/L: 12.7698 
 
 Surface and Volume Properties
  Accessible surface: 397.511  Positive charged surface: 322.494  Negative charged surface: 75.0174  Volume: 160.75
  Hydrophobic surface: 295.353  Hydrophilic surface: 102.158
 
 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.