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


PUBCHEM-ZINC02579355

 MMsINC code: MMs02903896
Type: Neutral
Formula: C6H12O3
SMILES:   OC(CCC)CC(O)=O
InChI:   InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/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)=0.995324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.30996  SlogP: 0.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911264  Sterimol/B1: 2.77603  Sterimol/B2: 2.86193  Sterimol/B3: 2.89815
  Sterimol/B4: 3.55067  Sterimol/L: 11.8692 
 
 Surface and Volume Properties
  Accessible surface: 327.945  Positive charged surface: 230.343  Negative charged surface: 97.6018  Volume: 132.375
  Hydrophobic surface: 173.486  Hydrophilic surface: 154.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02903897
PUBCHEM-ZINC02579355