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


PUBCHEM-ZINC03900972

 MMsINC code: MMs03083825
Type: Neutral
Formula: C16H14N2O4
SMILES:   O=C1N(C(=O)C2C1C1CCC2C=C1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H14N2O4/c19-15-13-9-4-5-10(7-6-9)14(13)16(20)17(15)11-2-1-3-12(8-11)18(21)22/h1-5,8-10,13-14H,6-7H2/t9-,10+,13-,14+

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)=83.0676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -3.66722  SlogP: 2.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102458  Sterimol/B1: 2.5134  Sterimol/B2: 3.50413  Sterimol/B3: 4.2647
  Sterimol/B4: 6.26319  Sterimol/L: 14.4796 
 
 Surface and Volume Properties
  Accessible surface: 485.087  Positive charged surface: 262.161  Negative charged surface: 222.927  Volume: 259.875
  Hydrophobic surface: 324.871  Hydrophilic surface: 160.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.