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


PUBCHEM-ZINC06594888

 MMsINC code: MMs03813246
Type: Neutral
Formula: C5H9O2-
SMILES:   O(C(=O)C[CH2-])CC
InChI:   InChI=1/C5H9O2/c1-3-5(6)7-4-2/h1,3-4H2,2H3/q-1

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)=28.6537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.125 g/mol  logS: -0.3843  SlogP: 0.77369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536528  Sterimol/B1: 2.45119  Sterimol/B2: 2.4612  Sterimol/B3: 2.60523
  Sterimol/B4: 3.53049  Sterimol/L: 10.8684 
 
 Surface and Volume Properties
  Accessible surface: 295.309  Positive charged surface: 156.321  Negative charged surface: 138.988  Volume: 111.5
  Hydrophobic surface: 195.153  Hydrophilic surface: 100.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 0
  Chiral centers: 0
 
 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.