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


IBS-ZINC02112386

 MMsINC code: MMs01787869
Type: Neutral
Formula: C19H22O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C3=C(CCCC3)c2cc1
InChI:   InChI=1/C19H22O8/c20-8-14-15(21)16(22)17(23)19(27-14)25-9-5-6-11-10-3-1-2-4-12(10)18(24)26-13(11)7-9/h5-7,14-17,19-23H,1-4,8H2/t14-,15+,16+,17-,19-/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)=117.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.377 g/mol  logS: -3.45918  SlogP: 0.1119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514975  Sterimol/B1: 3.01903  Sterimol/B2: 3.90078  Sterimol/B3: 4.53739
  Sterimol/B4: 5.37678  Sterimol/L: 16.9677 
 
 Surface and Volume Properties
  Accessible surface: 600.474  Positive charged surface: 424.353  Negative charged surface: 176.12  Volume: 332.25
  Hydrophobic surface: 365.337  Hydrophilic surface: 235.137
 
 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.