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


NCID-ZINC01717488

 MMsINC code: MMs02342912
Type: Neutral
Formula: C4H8O3
SMILES:   OC(C(O)C)C=O
InChI:   InChI=1/C4H8O3/c1-3(6)4(7)2-5/h2-4,6-7H,1H3/t3-,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)=20.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: 0.45478  SlogP: -1.073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191571  Sterimol/B1: 2.92612  Sterimol/B2: 2.94573  Sterimol/B3: 2.98262
  Sterimol/B4: 3.91994  Sterimol/L: 8.72232 
 
 Surface and Volume Properties
  Accessible surface: 268.175  Positive charged surface: 182.316  Negative charged surface: 85.8585  Volume: 100.25
  Hydrophobic surface: 103.505  Hydrophilic surface: 164.67
 
 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.