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


PUBCHEM-ZINC04095906

 MMsINC code: MMs03089617
Type: Neutral
Formula: C5H8O4
SMILES:   O1C(CO)C(O)CC1=O
InChI:   InChI=1/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/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)=24.7086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.115 g/mol  logS: 0.37561  SlogP: -1.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178626  Sterimol/B1: 2.56356  Sterimol/B2: 3.59493  Sterimol/B3: 3.72735
  Sterimol/B4: 3.89785  Sterimol/L: 9.19566 
 
 Surface and Volume Properties
  Accessible surface: 294.783  Positive charged surface: 195.93  Negative charged surface: 98.853  Volume: 113.625
  Hydrophobic surface: 120.046  Hydrophilic surface: 174.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.