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


MDPI-ZINC03844852

 MMsINC code: MMs02178131
Type: Neutral
Formula: C10H9NO4
SMILES:   O=C(C)c1ccc(cc1[N+](=O)[O-])C(=O)C
InChI:   InChI=1/C10H9NO4/c1-6(12)8-3-4-9(7(2)13)10(5-8)11(14)15/h3-5H,1-2H3

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)=60.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -2.79965  SlogP: 2  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498478  Sterimol/B1: 2.89902  Sterimol/B2: 3.49176  Sterimol/B3: 3.51307
  Sterimol/B4: 5.39732  Sterimol/L: 12.2072 
 
 Surface and Volume Properties
  Accessible surface: 389.899  Positive charged surface: 176.8  Negative charged surface: 213.1  Volume: 182.875
  Hydrophobic surface: 248.911  Hydrophilic surface: 140.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.