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


IBS-ZINC02109106

 MMsINC code: MMs01787113
Type: Neutral
Formula: C18H22O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc2c(OC(=O)C=C2CC)c1C
InChI:   InChI=1/C18H22O8/c1-3-9-6-13(20)26-17-8(2)11(5-4-10(9)17)24-18-16(23)15(22)14(21)12(7-19)25-18/h4-6,12,14-16,18-19,21-23H,3,7H2,1-2H3/t12-,14-,15+,16-,18-/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)=119.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.366 g/mol  logS: -3.18952  SlogP: -0.11388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647892  Sterimol/B1: 2.63917  Sterimol/B2: 3.35258  Sterimol/B3: 3.63723
  Sterimol/B4: 8.1851  Sterimol/L: 15.4654 
 
 Surface and Volume Properties
  Accessible surface: 594.539  Positive charged surface: 406.106  Negative charged surface: 188.433  Volume: 325.5
  Hydrophobic surface: 341.959  Hydrophilic surface: 252.58
 
 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: no related molecules available.