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


PUBCHEM-ZINC01442750

 MMsINC code: MMs02806083
Type: Ionized
Formula: C8H13O2-
SMILES:   O=C([O-])CC1CCCC1C
InChI:   InChI=1/C8H14O2/c1-6-3-2-4-7(6)5-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/p-1/t6-,7+/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)=16.3835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.19 g/mol  logS: -2.53002  SlogP: 0.5626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194949  Sterimol/B1: 2.17447  Sterimol/B2: 3.08141  Sterimol/B3: 3.08412
  Sterimol/B4: 5.88178  Sterimol/L: 10.1419 
 
 Surface and Volume Properties
  Accessible surface: 331.983  Positive charged surface: 221.036  Negative charged surface: 110.947  Volume: 150.875
  Hydrophobic surface: 223.64  Hydrophilic surface: 108.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs02806082
PUBCHEM-ZINC01442750