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


PUBCHEM-ZINC01439023

MMsINC code: MMs02805762

Type: Ionized
Formula: C6H9O2-
SMILES:   O=C([O-])CC1CCC1
InChI:   InChI=1/C6H10O2/c7-6(8)4-5-2-1-3-5/h5H,1-4H2,(H,7,8)/p-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)=14.8692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.136 g/mol  logS: -1.49958  SlogP: -0.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214822  Sterimol/B1: 2.92692  Sterimol/B2: 2.98511  Sterimol/B3: 3.10037
  Sterimol/B4: 3.64015  Sterimol/L: 9.0822 
 
 Surface and Volume Properties
  Accessible surface: 288.014  Positive charged surface: 50.025  Negative charged surface: 74.449  Volume: 115.25
  Hydrophobic surface: 195.359  Hydrophilic surface: 92.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs02805761
PUBCHEM-ZINC01439023