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


NCID-ZINC04528669

 MMsINC code: MMs02389803
Type: Neutral
Formula: C10H7NO3
SMILES:   OC(=O)C(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)

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)=50.7712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.17 g/mol  logS: -1.97553  SlogP: 1.4352  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.5893e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09901  Sterimol/B3: 2.42646
  Sterimol/B4: 5.71928  Sterimol/L: 12.5336 
 
 Surface and Volume Properties
  Accessible surface: 362.297  Positive charged surface: 179.117  Negative charged surface: 177.337  Volume: 167.75
  Hydrophobic surface: 185.949  Hydrophilic surface: 176.348
 
 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


MMs02389804
NCID-ZINC04528669