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


NCID-ZINC01752319

 MMsINC code: MMs02362624
Type: Neutral
Formula: C9H9NO4
SMILES:   OC(=O)c1cc(cc([N+](=O)[O-])c1C)C
InChI:   InChI=1/C9H9NO4/c1-5-3-7(9(11)12)6(2)8(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)

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)=74.1312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -2.7789  SlogP: 1.90984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300665  Sterimol/B1: 2.49189  Sterimol/B2: 2.51078  Sterimol/B3: 4.92201
  Sterimol/B4: 5.95942  Sterimol/L: 9.70113 
 
 Surface and Volume Properties
  Accessible surface: 360.539  Positive charged surface: 182.92  Negative charged surface: 177.619  Volume: 168.375
  Hydrophobic surface: 206.319  Hydrophilic surface: 154.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02362625
NCID-ZINC01752319