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


ENAMINE-ZINC05443476

MMsINC code: MMs01613178

Type: Neutral
Formula: C17H15NO6
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(Oc1ccc(cc1)C(=O)CC)=O
InChI:   InChI=1/C17H15NO6/c1-3-15(19)11-4-7-13(8-5-11)24-17(20)12-6-9-16(23-2)14(10-12)18(21)22/h4-10H,3H2,1-2H3

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)=108.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.308 g/mol  logS: -4.85359  SlogP: 3.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306861  Sterimol/B1: 2.87958  Sterimol/B2: 3.66831  Sterimol/B3: 3.95609
  Sterimol/B4: 5.25111  Sterimol/L: 19.4921 
 
 Surface and Volume Properties
  Accessible surface: 581.031  Positive charged surface: 331.565  Negative charged surface: 249.466  Volume: 293.625
  Hydrophobic surface: 417.402  Hydrophilic surface: 163.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.