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


MAYBRIDGE-ZINC00093765

MMsINC code: MMs02130710

Type: Neutral
Formula: C13H12O5
SMILES:   O1c2c(ccc(OC(=O)C)c2)C(=CC1=O)COC
InChI:   InChI=1/C13H12O5/c1-8(14)17-10-3-4-11-9(7-16-2)5-13(15)18-12(11)6-10/h3-6H,7H2,1-2H3

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)=67.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -3.27675  SlogP: 1.5607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242605  Sterimol/B1: 2.8345  Sterimol/B2: 2.92285  Sterimol/B3: 2.94597
  Sterimol/B4: 6.31781  Sterimol/L: 15.4025 
 
 Surface and Volume Properties
  Accessible surface: 466.004  Positive charged surface: 297.103  Negative charged surface: 168.901  Volume: 224.25
  Hydrophobic surface: 349.493  Hydrophilic surface: 116.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.