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


CHEMBRIDGE-ZINC04863042

 MMsINC code: MMs00804648
Type: Ionized
Formula: C11H14O4-2
SMILES:   O=C([O-])C1CC(=CCC1C(=O)[O-])C(C)C
InChI:   InChI=1/C11H16O4/c1-6(2)7-3-4-8(10(12)13)9(5-7)11(14)15/h3,6,8-9H,4-5H2,1-2H3,(H,12,13)(H,14,15)/p-2/t8-,9-/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)=33.8927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -1.39542  SlogP: -0.9052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180141  Sterimol/B1: 2.41149  Sterimol/B2: 4.2579  Sterimol/B3: 4.79253
  Sterimol/B4: 4.87376  Sterimol/L: 11.5567 
 
 Surface and Volume Properties
  Accessible surface: 404.161  Positive charged surface: 224.058  Negative charged surface: 180.103  Volume: 200
  Hydrophobic surface: 204.37  Hydrophilic surface: 199.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs00804647
CHEMBRIDGE-ZINC04863042