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


MDPI-ZINC03847791

MMsINC code: MMs02181307

Type: Neutral
Formula: C14H12O5
SMILES:   Oc1c2c(cc(C(OC)=O)c1C(OC)=O)cccc2
InChI:   InChI=1/C14H12O5/c1-18-13(16)10-7-8-5-3-4-6-9(8)12(15)11(10)14(17)19-2/h3-7,15H,1-2H3

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)=71.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.245 g/mol  logS: -3.66427  SlogP: 2.1186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278476  Sterimol/B1: 2.56469  Sterimol/B2: 2.87527  Sterimol/B3: 3.28462
  Sterimol/B4: 8.47207  Sterimol/L: 12.5345 
 
 Surface and Volume Properties
  Accessible surface: 477.29  Positive charged surface: 321.122  Negative charged surface: 143.953  Volume: 236.25
  Hydrophobic surface: 379.937  Hydrophilic surface: 97.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.