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


CHEMBRIDGE-ZINC02832770

 MMsINC code: MMs00722234
Type: Neutral
Formula: C19H20N2O6
SMILES:   O(CC(O)CNC(=O)\C=C\c1cc([N+](=O)[O-])ccc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H20N2O6/c1-26-17-6-8-18(9-7-17)27-13-16(22)12-20-19(23)10-5-14-3-2-4-15(11-14)21(24)25/h2-11,16,22H,12-13H2,1H3,(H,20,23)/b10-5+/t16-/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)=101.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.377 g/mol  logS: -4.51962  SlogP: 2.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00629226  Sterimol/B1: 2.36714  Sterimol/B2: 2.9235  Sterimol/B3: 3.31576
  Sterimol/B4: 5.97261  Sterimol/L: 24.2533 
 
 Surface and Volume Properties
  Accessible surface: 676.903  Positive charged surface: 385.639  Negative charged surface: 291.264  Volume: 343.625
  Hydrophobic surface: 486.966  Hydrophilic surface: 189.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.