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


ENAMINE-ZINC03341986

 MMsINC code: MMs01383649
Type: Neutral
Formula: C20H20N2O9
SMILES:   O1CCOc2c1cc(NC(=O)C(OC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])C)cc2
InChI:   InChI=1/C20H20N2O9/c1-11(19(23)21-12-4-5-15-18(8-12)30-7-6-29-15)31-20(24)13-9-16(27-2)17(28-3)10-14(13)22(25)26/h4-5,8-11H,6-7H2,1-3H3,(H,21,23)/t11-/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)=150.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.385 g/mol  logS: -5.23084  SlogP: 2.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209047  Sterimol/B1: 2.27306  Sterimol/B2: 3.26122  Sterimol/B3: 3.67982
  Sterimol/B4: 9.05784  Sterimol/L: 21.0728 
 
 Surface and Volume Properties
  Accessible surface: 689.5  Positive charged surface: 469.695  Negative charged surface: 219.805  Volume: 370.625
  Hydrophobic surface: 509.108  Hydrophilic surface: 180.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.