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


PUBCHEM-ZINC05961999

 MMsINC code: MMs03462456
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2CC)C
InChI:   InChI=1/C13H13NO2/c1-3-9-5-4-6-10-11(13(15)16)7-8(2)14-12(9)10/h4-7H,3H2,1-2H3,(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)=51.4829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.9319  SlogP: 2.80379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567435  Sterimol/B1: 2.08647  Sterimol/B2: 3.59581  Sterimol/B3: 4.54006
  Sterimol/B4: 6.10382  Sterimol/L: 12.1925 
 
 Surface and Volume Properties
  Accessible surface: 430.694  Positive charged surface: 265.482  Negative charged surface: 159.281  Volume: 211
  Hydrophobic surface: 311.696  Hydrophilic surface: 118.998
 
 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


MMs03462457
PUBCHEM-ZINC05961999