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


ACROSORGANICS-ZINC00381730

MMsINC code: MMs00006795

Type: Neutral
Formula: C12H8O4
SMILES:   O1c2c(C=CC1=O)cc1c(occ1)c2OC
InChI:   InChI=1/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

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)=65.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.192 g/mol  logS: -4.26671  SlogP: 2.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285938  Sterimol/B1: 2.09852  Sterimol/B2: 2.5087  Sterimol/B3: 2.9136
  Sterimol/B4: 7.50474  Sterimol/L: 12.1229 
 
 Surface and Volume Properties
  Accessible surface: 400.703  Positive charged surface: 227.271  Negative charged surface: 167.928  Volume: 191.5
  Hydrophobic surface: 319.472  Hydrophilic surface: 81.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.