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


PUBCHEM-ZINC03756494

 MMsINC code: MMs03071182
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1c2c(nc(c1)C)c(ccc2C)C
InChI:   InChI=1/C13H13NO2/c1-7-4-5-8(2)12-11(7)10(13(15)16)6-9(3)14-12/h4-6H,1-3H3,(H,15,16)

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)=79.8359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.8906  SlogP: 2.85826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495726  Sterimol/B1: 2.79713  Sterimol/B2: 2.87186  Sterimol/B3: 4.65236
  Sterimol/B4: 5.7616  Sterimol/L: 10.246 
 
 Surface and Volume Properties
  Accessible surface: 418.647  Positive charged surface: 247.865  Negative charged surface: 165.776  Volume: 210.125
  Hydrophobic surface: 329.539  Hydrophilic surface: 89.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03071183
PUBCHEM-ZINC03756494