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


CHEMBRIDGE-ZINC04872635

 MMsINC code: MMs00808094
Type: Neutral
Formula: C17H20N2O6
SMILES:   O1C2(CC(OCC2)(C)C)C(CC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H20N2O6/c1-16(2)10-17(7-8-24-16)13(9-14(20)25-17)15(21)18-11-3-5-12(6-4-11)19(22)23/h3-6,13H,7-10H2,1-2H3,(H,18,21)/t13-,17-/m0/s1

Download   format file 
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)=104.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.355 g/mol  logS: -3.92205  SlogP: 2.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998429  Sterimol/B1: 2.13714  Sterimol/B2: 2.65467  Sterimol/B3: 4.84433
  Sterimol/B4: 7.59244  Sterimol/L: 15.7974 
 
 Surface and Volume Properties
  Accessible surface: 559.472  Positive charged surface: 314.04  Negative charged surface: 245.432  Volume: 307.625
  Hydrophobic surface: 357.516  Hydrophilic surface: 201.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.