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


PUBCHEM-ZINC04629840

 MMsINC code: MMs03143114
Type: Neutral
Formula: C8H8O7
SMILES:   OC(=O)C(\C=C/C(=O)C(O)=O)CC(O)=O
InChI:   InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1-/t4-/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)=46.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.145 g/mol  logS: -0.05363  SlogP: -0.6282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146737  Sterimol/B1: 2.3697  Sterimol/B2: 3.48602  Sterimol/B3: 3.93031
  Sterimol/B4: 4.97702  Sterimol/L: 11.3093 
 
 Surface and Volume Properties
  Accessible surface: 389.902  Positive charged surface: 211.777  Negative charged surface: 178.125  Volume: 171.75
  Hydrophobic surface: 86.8457  Hydrophilic surface: 303.0563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03143115
PUBCHEM-ZINC04629840