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


ASINEX-ZINC00059328

 MMsINC code: MMs00066681
Type: Neutral
Formula: C8H7NO3
SMILES:   O1c2c(N(CO)C1=O)cccc2
InChI:   InChI=1/C8H7NO3/c10-5-9-6-3-1-2-4-7(6)12-8(9)11/h1-4,10H,5H2

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)=25.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -1.55933  SlogP: 0.9552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352393  Sterimol/B1: 2.44924  Sterimol/B2: 2.48702  Sterimol/B3: 2.78968
  Sterimol/B4: 5.50336  Sterimol/L: 10.5793 
 
 Surface and Volume Properties
  Accessible surface: 333.94  Positive charged surface: 190.801  Negative charged surface: 143.139  Volume: 145.125
  Hydrophobic surface: 203.609  Hydrophilic surface: 130.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.