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


PUBCHEM-ZINC06252655

 MMsINC code: MMs03639984
Type: Neutral
Formula: C20H18O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(ccc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C20H18O8/c21-8-13-17(24)18(25)19(26)20(28-13)27-12-7-3-6-11-14(12)16(23)10-5-2-1-4-9(10)15(11)22/h1-7,13,17-21,24-26H,8H2/t13-,17+,18+,19-,20+/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)=130.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.356 g/mol  logS: -3.29743  SlogP: -0.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142785  Sterimol/B1: 3.66192  Sterimol/B2: 3.72016  Sterimol/B3: 5.3333
  Sterimol/B4: 7.04671  Sterimol/L: 15.2886 
 
 Surface and Volume Properties
  Accessible surface: 580.916  Positive charged surface: 381.701  Negative charged surface: 199.215  Volume: 334.25
  Hydrophobic surface: 354.44  Hydrophilic surface: 226.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: no related molecules available.