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


PUBCHEM-ZINC04531718

 MMsINC code: MMs03129994
Type: Neutral
Formula: C13H13NO3
SMILES:   O1C(C)C(=O)\C(=C(/Nc2ccccc2)\C)\C1=O
InChI:   InChI=1/C13H13NO3/c1-8(14-10-6-4-3-5-7-10)11-12(15)9(2)17-13(11)16/h3-7,9,14H,1-2H3/b11-8-/t9-/m1/s1

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)=69.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -2.98523  SlogP: 1.8869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925199  Sterimol/B1: 3.29327  Sterimol/B2: 3.60703  Sterimol/B3: 3.83003
  Sterimol/B4: 4.12949  Sterimol/L: 13.9505 
 
 Surface and Volume Properties
  Accessible surface: 444.483  Positive charged surface: 257.01  Negative charged surface: 187.474  Volume: 219.625
  Hydrophobic surface: 318.012  Hydrophilic surface: 126.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.