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


ENAMINE-ZINC01462761

 MMsINC code: MMs01240619
Type: Neutral
Formula: C9H10N2O4
SMILES:   O(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H10N2O4/c1-2-15-9(12)10-7-4-3-5-8(6-7)11(13)14/h3-6H,2H2,1H3,(H,10,12)

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)=40.4113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -2.78123  SlogP: 2.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213311  Sterimol/B1: 2.57716  Sterimol/B2: 2.79659  Sterimol/B3: 3.87574
  Sterimol/B4: 4.83778  Sterimol/L: 14.7251 
 
 Surface and Volume Properties
  Accessible surface: 417.513  Positive charged surface: 226.503  Negative charged surface: 191.01  Volume: 184.75
  Hydrophobic surface: 250.63  Hydrophilic surface: 166.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.