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


INDOFINE-ZINC04348849

 MMsINC code: MMs02091929
Type: Neutral
Formula: C21H22O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc2c(OC(CC2=O)c2cc(O)c(O)cc2)c1O
InChI:   InChI=1/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16-,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)=161.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.396 g/mol  logS: -1.86541  SlogP: -0.2159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848949  Sterimol/B1: 3.32942  Sterimol/B2: 3.61803  Sterimol/B3: 4.756
  Sterimol/B4: 6.30941  Sterimol/L: 18.7196 
 
 Surface and Volume Properties
  Accessible surface: 684.735  Positive charged surface: 475.524  Negative charged surface: 209.212  Volume: 376.375
  Hydrophobic surface: 330.039  Hydrophilic surface: 354.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.