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


PUBCHEM-ZINC01530327

 MMsINC code: MMs02813300
Type: Ionized
Formula: C5H4O5-2
SMILES:   O=C(C(C(=O)[O-])C)C(=O)[O-]
InChI:   InChI=1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2/t2-/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)=42.6023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.082 g/mol  logS: -0.51816  SlogP: -3.3086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240498  Sterimol/B1: 2.36105  Sterimol/B2: 3.08801  Sterimol/B3: 3.34317
  Sterimol/B4: 5.40228  Sterimol/L: 9.24778 
 
 Surface and Volume Properties
  Accessible surface: 287.009  Positive charged surface: 106.408  Negative charged surface: 180.602  Volume: 111.75
  Hydrophobic surface: 63.2687  Hydrophilic surface: 223.7403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02813299
PUBCHEM-ZINC01530327