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


ACROSORGANICS-ZINC00389636

 MMsINC code: MMs00007188
Type: Neutral
Formula: C5H8O3
SMILES:   O1C(CCC1=O)CO
InChI:   InChI=1/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2/t4-/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)=17.6998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.116 g/mol  logS: -0.0287  SlogP: -0.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139352  Sterimol/B1: 2.09638  Sterimol/B2: 2.84881  Sterimol/B3: 2.91204
  Sterimol/B4: 4.8839  Sterimol/L: 9.07063 
 
 Surface and Volume Properties
  Accessible surface: 280.856  Positive charged surface: 193.601  Negative charged surface: 87.2547  Volume: 106.25
  Hydrophobic surface: 156.375  Hydrophilic surface: 124.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.