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


CHEMDIV-ZINC01744289

 MMsINC code: MMs00867569
Type: Tautomer
Formula: C20H18O6
SMILES:   O(C(=O)C)c1cc(OC(=O)C)ccc1/C(/O)=C(/C(=O)C)\c1ccccc1
InChI:   InChI=1/C20H18O6/c1-12(21)19(15-7-5-4-6-8-15)20(24)17-10-9-16(25-13(2)22)11-18(17)26-14(3)23/h4-11,24H,1-3H3/b20-19-

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)=119.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.358 g/mol  logS: -4.36158  SlogP: 3.5525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114289  Sterimol/B1: 2.45434  Sterimol/B2: 3.83758  Sterimol/B3: 6.40567
  Sterimol/B4: 6.65734  Sterimol/L: 17.4023 
 
 Surface and Volume Properties
  Accessible surface: 596.225  Positive charged surface: 342.87  Negative charged surface: 253.355  Volume: 332.625
  Hydrophobic surface: 474.589  Hydrophilic surface: 121.636
 
 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:


MMs00867566
CHEMDIV-ZINC01744289