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


PUBCHEM-ZINC00368444

 MMsINC code: MMs02664972
Type: Neutral
Formula: C12H11NO3
SMILES:   O1c2c(N(\C=C\C(=O)CC)C1=O)cccc2
InChI:   InChI=1/C12H11NO3/c1-2-9(14)7-8-13-10-5-3-4-6-11(10)16-12(13)15/h3-8H,2H2,1H3/b8-7+

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)=56.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.86942  SlogP: 2.4982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0088945  Sterimol/B1: 2.37564  Sterimol/B2: 2.37684  Sterimol/B3: 3.41339
  Sterimol/B4: 4.98035  Sterimol/L: 15.0393 
 
 Surface and Volume Properties
  Accessible surface: 424.263  Positive charged surface: 238.184  Negative charged surface: 186.079  Volume: 204.375
  Hydrophobic surface: 310.333  Hydrophilic surface: 113.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.