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


INDOFINE-ZINC04349228

 MMsINC code: MMs02091974
Type: Neutral
Formula: C21H20O13
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2OC(=C(O)C(=O)c2c(O)cc1O)c1cc(O)c(O
)cc1
InChI:   InChI=1/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15-,17-,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)=179.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.378 g/mol  logS: -2.1872  SlogP: -0.8104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198917  Sterimol/B1: 2.69149  Sterimol/B2: 5.75225  Sterimol/B3: 6.57988
  Sterimol/B4: 7.88752  Sterimol/L: 14.1748 
 
 Surface and Volume Properties
  Accessible surface: 656.434  Positive charged surface: 442.871  Negative charged surface: 213.563  Volume: 382.5
  Hydrophobic surface: 250.126  Hydrophilic surface: 406.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 12  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.