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


PUBCHEM-ZINC06030197

 MMsINC code: MMs03502649
Type: Neutral
Formula: C5H10O3
SMILES:   OC(C(C(O)=O)C)C
InChI:   InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/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)=8.60776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.20526  SlogP: 0.0879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145491  Sterimol/B1: 2.07281  Sterimol/B2: 2.5871  Sterimol/B3: 3.13947
  Sterimol/B4: 5.18131  Sterimol/L: 9.34758 
 
 Surface and Volume Properties
  Accessible surface: 289.54  Positive charged surface: 192.115  Negative charged surface: 97.4249  Volume: 114.875
  Hydrophobic surface: 119.897  Hydrophilic surface: 169.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03502650
PUBCHEM-ZINC06030197