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


NCID-ZINC01682876

 MMsINC code: MMs02316506
Type: Neutral
Formula: C8H14O5
SMILES:   O(C(=O)COCC(OCC)=O)CC
InChI:   InChI=1/C8H14O5/c1-3-12-7(9)5-11-6-8(10)13-4-2/h3-6H2,1-2H3

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)=37.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -1.20394  SlogP: 0.1292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187245  Sterimol/B1: 2.37494  Sterimol/B2: 2.37545  Sterimol/B3: 2.69828
  Sterimol/B4: 3.27836  Sterimol/L: 16.7529 
 
 Surface and Volume Properties
  Accessible surface: 443.966  Positive charged surface: 327.179  Negative charged surface: 116.788  Volume: 182.125
  Hydrophobic surface: 299.205  Hydrophilic surface: 144.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.