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


PUBCHEM-ZINC05855034

 MMsINC code: MMs03419131
Type: Tautomer
Formula: C21H18O9
SMILES:   O(C)C1C2Cc3c(C(=O)C2(O)C(O)=C(C(=O)C)C1=O)c(O)c1c(cc(O)cc1O)
c3
InChI:   InChI=1/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-25,27,29H,5H2,1-2H3/t11-,18-,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)=139.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.366 g/mol  logS: -3.69051  SlogP: 1.04147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166862  Sterimol/B1: 2.53054  Sterimol/B2: 2.61573  Sterimol/B3: 6.11434
  Sterimol/B4: 6.27634  Sterimol/L: 15.4126 
 
 Surface and Volume Properties
  Accessible surface: 605.5  Positive charged surface: 371.091  Negative charged surface: 222.883  Volume: 347.125
  Hydrophobic surface: 341.464  Hydrophilic surface: 264.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03419129
PUBCHEM-ZINC05855034