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


NCID-ZINC01566739

 MMsINC code: MMs02227969
Type: Neutral
Formula: C13H10NO4+
SMILES:   o1[n+]2c(cc1-c1cc(O)c(O)c(O)c1)cccc2
InChI:   InChI=1/C13H9NO4/c15-10-5-8(6-11(16)13(10)17)12-7-9-3-1-2-4-14(9)18-12/h1-7,15-16H/p+1

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)=102.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.226 g/mol  logS: -2.64388  SlogP: 1.8021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00466551  Sterimol/B1: 2.097  Sterimol/B2: 2.40164  Sterimol/B3: 3.53973
  Sterimol/B4: 4.78366  Sterimol/L: 14.3916 
 
 Surface and Volume Properties
  Accessible surface: 452.519  Positive charged surface: 289.485  Negative charged surface: 163.034  Volume: 216.625
  Hydrophobic surface: 278.195  Hydrophilic surface: 174.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.