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


PUBCHEM-ZINC04599161

 MMsINC code: MMs03139786
Type: Neutral
Formula: C16H13NO3
SMILES:   O=C(c1cc([N+](=O)[O-])c(cc1)C1CC1)c1ccccc1
InChI:   InChI=1/C16H13NO3/c18-16(12-4-2-1-3-5-12)13-8-9-14(11-6-7-11)15(10-13)17(19)20/h1-5,8-11H,6-7H2

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)=111.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.284 g/mol  logS: -5.33679  SlogP: 3.7032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388069  Sterimol/B1: 2.6148  Sterimol/B2: 3.19106  Sterimol/B3: 3.95663
  Sterimol/B4: 5.50538  Sterimol/L: 14.6484 
 
 Surface and Volume Properties
  Accessible surface: 476.911  Positive charged surface: 227.806  Negative charged surface: 249.105  Volume: 250.25
  Hydrophobic surface: 334.919  Hydrophilic surface: 141.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.