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


NCID-ZINC01688238

 MMsINC code: MMs02320833
Type: Neutral
Formula: C8H7NO5
SMILES:   Oc1cc(C(O)=O)c([N+](=O)[O-])cc1C
InChI:   InChI=1/C8H7NO5/c1-4-2-6(9(13)14)5(8(11)12)3-7(4)10/h2-3,10H,1H3,(H,11,12)

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)=49.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -1.94303  SlogP: 1.30702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385368  Sterimol/B1: 2.3792  Sterimol/B2: 2.95726  Sterimol/B3: 4.39699
  Sterimol/B4: 4.60954  Sterimol/L: 10.4795 
 
 Surface and Volume Properties
  Accessible surface: 351.12  Positive charged surface: 172.048  Negative charged surface: 179.072  Volume: 159.625
  Hydrophobic surface: 155.156  Hydrophilic surface: 195.964
 
 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


MMs02320834
NCID-ZINC01688238