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


ENAMINE-ZINC04549493

 MMsINC code: MMs01546973
Type: Neutral
Formula: C20H22N2O7
SMILES:   O(CCC)c1ccc(cc1OC)C(OC(C(=O)Nc1ccccc1[N+](=O)[O-])C)=O
InChI:   InChI=1/C20H22N2O7/c1-4-11-28-17-10-9-14(12-18(17)27-3)20(24)29-13(2)19(23)21-15-7-5-6-8-16(15)22(25)26/h5-10,12-13H,4,11H2,1-3H3,(H,21,23)/t13-/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)=126.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.403 g/mol  logS: -5.51022  SlogP: 3.5762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286628  Sterimol/B1: 2.23124  Sterimol/B2: 3.2398  Sterimol/B3: 4.11356
  Sterimol/B4: 9.25166  Sterimol/L: 20.0471 
 
 Surface and Volume Properties
  Accessible surface: 699.421  Positive charged surface: 424.026  Negative charged surface: 275.395  Volume: 368.125
  Hydrophobic surface: 513.236  Hydrophilic surface: 186.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.