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


PUBCHEM-ZINC04097940

 MMsINC code: MMs03090704
Type: Neutral
Formula: C19H22O6
SMILES:   O1C(C=2C(=CC1=O)C1(C3C(OC(=O)C3(C)C(O)C3OC13)C=2)C)C(C)C
InChI:   InChI=1/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1

Download   format file 
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)=105.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.379 g/mol  logS: -2.84558  SlogP: 1.1303  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123201  Sterimol/B1: 2.44985  Sterimol/B2: 3.08459  Sterimol/B3: 4.91229
  Sterimol/B4: 6.54805  Sterimol/L: 13.8788 
 
 Surface and Volume Properties
  Accessible surface: 514.629  Positive charged surface: 310.814  Negative charged surface: 203.815  Volume: 309.75
  Hydrophobic surface: 281.702  Hydrophilic surface: 232.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.