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


PUBCHEM-ZINC03040435

MMsINC code: MMs02984613

Type: Neutral
Formula: C17H16N2O6
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])CC(\N=C\c1ccccc1O)C(O)=O
InChI:   InChI=1/C17H16N2O6/c1-25-16-7-6-11(9-14(16)19(23)24)8-13(17(21)22)18-10-12-4-2-3-5-15(12)20/h2-7,9-10,13,20H,8H2,1H3,(H,21,22)/b18-10+/t13-/m1/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)=114.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.323 g/mol  logS: -3.78963  SlogP: 2.42377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172468  Sterimol/B1: 3.10924  Sterimol/B2: 3.40544  Sterimol/B3: 5.11234
  Sterimol/B4: 9.07907  Sterimol/L: 13.4043 
 
 Surface and Volume Properties
  Accessible surface: 567.041  Positive charged surface: 339.74  Negative charged surface: 227.301  Volume: 307.625
  Hydrophobic surface: 370.82  Hydrophilic surface: 196.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02984614
PUBCHEM-ZINC03040435