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


INDOFINE-ZINC04349513

 MMsINC code: MMs02092032
Type: Neutral
Formula: C21H20O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1O)C=1Oc2c(C(=O)C=1)c(O)cc(O)c
2
InChI:   InChI=1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18+,19-,20+,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)=167.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.38 g/mol  logS: -2.87507  SlogP: -0.4017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0592399  Sterimol/B1: 3.06647  Sterimol/B2: 3.9458  Sterimol/B3: 5.26573
  Sterimol/B4: 5.66181  Sterimol/L: 18.7666 
 
 Surface and Volume Properties
  Accessible surface: 665.031  Positive charged surface: 456.779  Negative charged surface: 208.252  Volume: 371.125
  Hydrophobic surface: 327.406  Hydrophilic surface: 337.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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.