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


NCID-ZINC04726919

 MMsINC code: MMs02398700
Type: Neutral
Formula: C10H10N2O5
SMILES:   OC(=O)c1cc(NC(=O)C)c(cc1[N+](=O)[O-])C
InChI:   InChI=1/C10H10N2O5/c1-5-3-9(12(16)17)7(10(14)15)4-8(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)(H,14,15)

Download   format file 
Drug Similarity  |  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)=66.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.199 g/mol  logS: -2.51443  SlogP: 1.55982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340203  Sterimol/B1: 2.23885  Sterimol/B2: 2.37233  Sterimol/B3: 2.87764
  Sterimol/B4: 7.66218  Sterimol/L: 12.1965 
 
 Surface and Volume Properties
  Accessible surface: 422.297  Positive charged surface: 214.766  Negative charged surface: 207.531  Volume: 199.375
  Hydrophobic surface: 221.046  Hydrophilic surface: 201.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02398701
NCID-ZINC04726919