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


PUBCHEM-ZINC01080962

 MMsINC code: MMs02765904
Type: Neutral
Formula: C21H20O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=CC(=O)c2cc1)c1ccccc1
InChI:   InChI=1/C21H20O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-9,17-22,24-26H,10H2/t17-,18-,19-,20+,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)=144.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -3.96092  SlogP: 0.4815  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0859838  Sterimol/B1: 3.25523  Sterimol/B2: 4.21533  Sterimol/B3: 4.5149
  Sterimol/B4: 7.18408  Sterimol/L: 17.1983 
 
 Surface and Volume Properties
  Accessible surface: 634.2  Positive charged surface: 404.596  Negative charged surface: 229.604  Volume: 353.875
  Hydrophobic surface: 420.913  Hydrophilic surface: 213.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02765905
PUBCHEM-ZINC01080962