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


IBS-ZINC02273625

 MMsINC code: MMs01821048
Type: Tautomer
Formula: C10H8O4
SMILES:   OC(=O)C(=O)CC(=O)c1ccccc1
InChI:   InChI=1/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)

Download   format file 
Drug Similarity  |  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)=52.1896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -1.8989  SlogP: 0.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00752276  Sterimol/B1: 2.37339  Sterimol/B2: 2.3767  Sterimol/B3: 3.47562
  Sterimol/B4: 4.31718  Sterimol/L: 13.5536 
 
 Surface and Volume Properties
  Accessible surface: 385.396  Positive charged surface: 198.855  Negative charged surface: 186.541  Volume: 170.625
  Hydrophobic surface: 213.796  Hydrophilic surface: 171.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01821047
IBS-ZINC02273625