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


PUBCHEM-ZINC05761539

 MMsINC code: MMs03374830
Type: Neutral
Formula: C19H22O6
SMILES:   O1C(=C2C(=CC1=O)C1(C3C(OC(=O)C3(C3OC3C1)C)C2O)C)C(C)C
InChI:   InChI=1/C19H22O6/c1-7(2)13-11-8(5-10(20)24-13)18(3)6-9-16(23-9)19(4)15(18)14(12(11)21)25-17(19)22/h5,7,9,12,14-16,21H,6H2,1-4H3/t9-,12-,14-,15-,16-,18-,19+/m1/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)=138.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.379 g/mol  logS: -3.42671  SlogP: 1.4795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166412  Sterimol/B1: 2.36773  Sterimol/B2: 3.98493  Sterimol/B3: 4.89603
  Sterimol/B4: 6.22656  Sterimol/L: 12.9995 
 
 Surface and Volume Properties
  Accessible surface: 511.094  Positive charged surface: 302.696  Negative charged surface: 208.398  Volume: 307.375
  Hydrophobic surface: 279.983  Hydrophilic surface: 231.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.