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


CHEMBLOCK-ZINC04085210

 MMsINC code: MMs00542102
Type: Neutral
Formula: C19H19NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)CN1Cc2c(c(ccc2)C(O)=O)C1=O
InChI:   InChI=1/C19H19NO6/c1-24-14-7-11(8-15(25-2)17(14)26-3)9-20-10-12-5-4-6-13(19(22)23)16(12)18(20)21/h4-8H,9-10H2,1-3H3,(H,22,23)

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)=107.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.362 g/mol  logS: -3.43586  SlogP: 3.0994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877456  Sterimol/B1: 2.43961  Sterimol/B2: 3.35454  Sterimol/B3: 4.20023
  Sterimol/B4: 9.30094  Sterimol/L: 15.4308 
 
 Surface and Volume Properties
  Accessible surface: 605.948  Positive charged surface: 467.215  Negative charged surface: 138.734  Volume: 327.125
  Hydrophobic surface: 464.435  Hydrophilic surface: 141.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00542103
CHEMBLOCK-ZINC04085210