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


PUBCHEM-ZINC01529990

 MMsINC code: MMs02813189
Type: Neutral
Formula: C8H14O5
SMILES:   O(C(CC(O)=O)C)C(=O)CC(O)C
InChI:   InChI=1/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/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)=5.40273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -0.21027  SlogP: 0.1637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877345  Sterimol/B1: 2.51891  Sterimol/B2: 3.81454  Sterimol/B3: 4.4286
  Sterimol/B4: 4.4714  Sterimol/L: 12.2204 
 
 Surface and Volume Properties
  Accessible surface: 409.63  Positive charged surface: 279.587  Negative charged surface: 130.043  Volume: 177.25
  Hydrophobic surface: 208.443  Hydrophilic surface: 201.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02813190
PUBCHEM-ZINC01529990