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


PUBCHEM-ZINC05641302

 MMsINC code: MMs03332443
Type: Neutral
Formula: C7H14O5
SMILES:   O(C(=O)C(O)C)CCOCCO
InChI:   InChI=1/C7H14O5/c1-6(9)7(10)12-5-4-11-3-2-8/h6,8-9H,2-5H2,1H3/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)=44.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.184 g/mol  logS: -0.06348  SlogP: -1.0807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727809  Sterimol/B1: 2.18304  Sterimol/B2: 3.03068  Sterimol/B3: 3.09507
  Sterimol/B4: 5.88272  Sterimol/L: 12.6131 
 
 Surface and Volume Properties
  Accessible surface: 412.05  Positive charged surface: 320.969  Negative charged surface: 91.081  Volume: 168.75
  Hydrophobic surface: 248.685  Hydrophilic surface: 163.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.