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


PUBCHEM-ZINC01530151

 MMsINC code: MMs02813237
Type: Neutral
Formula: C5H8O5
SMILES:   O1CC(O)C(O)C(O)C1=O
InChI:   InChI=1/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3-,4+/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)=53.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.114 g/mol  logS: 0.46007  SlogP: -2.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393076  Sterimol/B1: 2.49665  Sterimol/B2: 2.81547  Sterimol/B3: 3.68946
  Sterimol/B4: 4.53972  Sterimol/L: 8.19307 
 
 Surface and Volume Properties
  Accessible surface: 294.546  Positive charged surface: 197.303  Negative charged surface: 97.243  Volume: 117.125
  Hydrophobic surface: 96.8402  Hydrophilic surface: 197.7058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.