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


NCID-ZINC01602009

 MMsINC code: MMs02254887
Type: Ionized
Formula: C8H8O5-2
SMILES:   O=C1CC(C(=O)[O-])C(CC1)C(=O)[O-]
InChI:   InChI=1/C8H10O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h5-6H,1-3H2,(H,10,11)(H,12,13)/p-2/t5-,6+/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)=32.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.147 g/mol  logS: -0.06188  SlogP: -2.5284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333699  Sterimol/B1: 2.49716  Sterimol/B2: 3.53443  Sterimol/B3: 3.53483
  Sterimol/B4: 6.27425  Sterimol/L: 9.70425 
 
 Surface and Volume Properties
  Accessible surface: 332.884  Positive charged surface: 156.821  Negative charged surface: 176.063  Volume: 152.625
  Hydrophobic surface: 140.045  Hydrophilic surface: 192.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02254886
NCID-ZINC01602009