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


NCID-ZINC01557394

 MMsINC code: MMs02220584
Type: Neutral
Formula: C8H8O5
SMILES:   O1C2C1C=CC(C(O)=O)C2C(O)=O
InChI:   InChI=1/C8H8O5/c9-7(10)3-1-2-4-6(13-4)5(3)8(11)12/h1-6H,(H,9,10)(H,11,12)/t3-,4+,5+,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)=29.8164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.147 g/mol  logS: -0.04132  SlogP: -0.2748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.494767  Sterimol/B1: 2.53899  Sterimol/B2: 3.79755  Sterimol/B3: 3.90515
  Sterimol/B4: 5.40974  Sterimol/L: 9.43656 
 
 Surface and Volume Properties
  Accessible surface: 330.635  Positive charged surface: 209.678  Negative charged surface: 120.957  Volume: 151.125
  Hydrophobic surface: 147.903  Hydrophilic surface: 182.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:  
   

Ions/Tautomers related molecules


MMs02220585
NCID-ZINC01557394