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


PUBCHEM-ZINC00587989

 MMsINC code: MMs02711081
Type: Neutral
Formula: C18H16N2O6
SMILES:   O(C)C1=CC(=O)c2n(C)c(C)c(c2C1=O)COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3

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)=104.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.334 g/mol  logS: -4.14782  SlogP: 3.35562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0604929  Sterimol/B1: 2.23088  Sterimol/B2: 3.20778  Sterimol/B3: 4.22368
  Sterimol/B4: 9.90334  Sterimol/L: 16.2074 
 
 Surface and Volume Properties
  Accessible surface: 589.208  Positive charged surface: 331.337  Negative charged surface: 257.871  Volume: 314.75
  Hydrophobic surface: 405.722  Hydrophilic surface: 183.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.