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


IBS-ZINC02096341

 MMsINC code: MMs01783651
Type: Neutral
Formula: C21H20O9
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c2OC=C(C(=O)c2ccc1O)c1ccc(O)cc1
InChI:   InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,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)=171.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.382 g/mol  logS: -2.99026  SlogP: 0.3244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0807042  Sterimol/B1: 3.73598  Sterimol/B2: 4.58485  Sterimol/B3: 4.75325
  Sterimol/B4: 5.72802  Sterimol/L: 17.4448 
 
 Surface and Volume Properties
  Accessible surface: 628.361  Positive charged surface: 407.112  Negative charged surface: 221.249  Volume: 355.625
  Hydrophobic surface: 365.266  Hydrophilic surface: 263.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.