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


PUBCHEM-ZINC05166459

 MMsINC code: MMs03218949
Type: Neutral
Formula: C19H16O9
SMILES:   O1C2Oc3cc(OC)c4C5=C(C(=O)CC5)C(Oc4c3C2C(O)C1OC(=O)C)=O
InChI:   InChI=1/C19H16O9/c1-6(20)25-19-15(22)14-13-10(26-18(14)28-19)5-9(24-2)12-7-3-4-8(21)11(7)17(23)27-16(12)13/h5,14-15,18-19,22H,3-4H2,1-2H3/t14-,15-,18+,19-/m0/s1

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)=107.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.328 g/mol  logS: -3.45933  SlogP: 0.8131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.268857  Sterimol/B1: 1.969  Sterimol/B2: 5.52801  Sterimol/B3: 5.60774
  Sterimol/B4: 7.97435  Sterimol/L: 14.0827 
 
 Surface and Volume Properties
  Accessible surface: 593.706  Positive charged surface: 392.242  Negative charged surface: 201.464  Volume: 321.875
  Hydrophobic surface: 374.086  Hydrophilic surface: 219.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03218950
PUBCHEM-ZINC05166459