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


NCID-ZINC05809669

 MMsINC code: MMs02499452
Type: Neutral
Formula: C19H18O8
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(O)=O)C1(O)CO)c1cc(OC)ccc1
InChI:   InChI=1/C19H18O8/c1-24-11-4-2-3-10(5-11)16-12-6-14-15(26-9-25-14)7-13(12)27-19(23,8-20)17(16)18(21)22/h2-7,16-17,20,23H,8-9H2,1H3,(H,21,22)/t16-,17+,19-/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)=98.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.345 g/mol  logS: -2.67027  SlogP: 1.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143664  Sterimol/B1: 2.97492  Sterimol/B2: 4.83886  Sterimol/B3: 5.81175
  Sterimol/B4: 7.12123  Sterimol/L: 13.9927 
 
 Surface and Volume Properties
  Accessible surface: 571.825  Positive charged surface: 406.981  Negative charged surface: 164.844  Volume: 320.625
  Hydrophobic surface: 362.151  Hydrophilic surface: 209.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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:  
   

Ions/Tautomers related molecules


MMs02499453
NCID-ZINC05809669