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


NCID-ZINC01745726

 MMsINC code: MMs02360672
Type: Neutral
Formula: C9H9NO4
SMILES:   O(CC(=O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9NO4/c1-7(11)6-14-9-4-2-8(3-5-9)10(12)13/h2-5H,6H2,1H3

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)=56.9198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -2.5642  SlogP: 1.5626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0134404  Sterimol/B1: 2.37492  Sterimol/B2: 2.37531  Sterimol/B3: 3.31836
  Sterimol/B4: 4.43871  Sterimol/L: 14.0301 
 
 Surface and Volume Properties
  Accessible surface: 386.49  Positive charged surface: 184.539  Negative charged surface: 201.951  Volume: 172.25
  Hydrophobic surface: 257.341  Hydrophilic surface: 129.149
 
 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.