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


COMGENEX-ZINC06705464

 MMsINC code: MMs01189210
Type: Neutral
Formula: C20H19NO4
SMILES:   O(CC=C)c1c2cc(n(c2ccc1)Cc1cc(OC)ccc1)C(O)=O
InChI:   InChI=1/C20H19NO4/c1-3-10-25-19-9-5-8-17-16(19)12-18(20(22)23)21(17)13-14-6-4-7-15(11-14)24-2/h3-9,11-12H,1,10,13H2,2H3,(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)=82.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -4.056  SlogP: 4.2276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112524  Sterimol/B1: 2.55052  Sterimol/B2: 2.92529  Sterimol/B3: 4.95965
  Sterimol/B4: 9.26846  Sterimol/L: 16.5737 
 
 Surface and Volume Properties
  Accessible surface: 595.858  Positive charged surface: 363.352  Negative charged surface: 227.456  Volume: 326.75
  Hydrophobic surface: 429.523  Hydrophilic surface: 166.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01189211
COMGENEX-ZINC06705464