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


PUBCHEM-ZINC04590842

 MMsINC code: MMs03138658
Type: Neutral
Formula: C9H9NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C\C
InChI:   InChI=1/C9H9NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2-7H,1H3/b3-2+

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)=50.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -3.6022  SlogP: 2.6279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00909318  Sterimol/B1: 2.37464  Sterimol/B2: 2.37546  Sterimol/B3: 3.51897
  Sterimol/B4: 4.08327  Sterimol/L: 12.5833 
 
 Surface and Volume Properties
  Accessible surface: 360.717  Positive charged surface: 164.955  Negative charged surface: 195.762  Volume: 158.375
  Hydrophobic surface: 263.203  Hydrophilic surface: 97.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.