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


INDOFINE-ZINC04349749

 MMsINC code: MMs02092091
Type: Neutral
Formula: C21H20O10
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c2OC(=CC(=O)c2c(O)cc1O)c1ccc(O)cc1
InChI:   InChI=1/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18-,19-,21+/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)=148.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.381 g/mol  logS: -2.91752  SlogP: 0.03  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131422  Sterimol/B1: 4.79866  Sterimol/B2: 5.04975  Sterimol/B3: 5.28215
  Sterimol/B4: 7.45591  Sterimol/L: 14.7272 
 
 Surface and Volume Properties
  Accessible surface: 638.296  Positive charged surface: 417.741  Negative charged surface: 220.555  Volume: 361.875
  Hydrophobic surface: 316.328  Hydrophilic surface: 321.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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.