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


NCID-ZINC05839223

 MMsINC code: MMs02505250
Type: Neutral
Formula: C21H24O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC=1COc2cc(O)c3c(OC(=CC3=O)CO)c2CC=1
InChI:   InChI=1/C21H24O11/c22-5-10-3-12(24)16-13(25)4-14-11(20(16)31-10)2-1-9(7-29-14)8-30-21-19(28)18(27)17(26)15(6-23)32-21/h1,3-4,15,17-19,21-23,25-28H,2,5-8H2/t15-,17+,18+,19+,21-/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)=150.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.412 g/mol  logS: -2.47045  SlogP: -1.47873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.047839  Sterimol/B1: 3.2213  Sterimol/B2: 4.37318  Sterimol/B3: 4.8685
  Sterimol/B4: 6.95279  Sterimol/L: 17.8012 
 
 Surface and Volume Properties
  Accessible surface: 707.836  Positive charged surface: 523.021  Negative charged surface: 184.814  Volume: 380.625
  Hydrophobic surface: 355.232  Hydrophilic surface: 352.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.