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


PUBCHEM-ZINC04671542

 MMsINC code: MMs03151288
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)c1cc(n(CC)c1C)-c1ccccc1
InChI:   InChI=1/C14H15NO2/c1-3-15-10(2)12(14(16)17)9-13(15)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,17)

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)=53.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.72729  SlogP: 3.44802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470758  Sterimol/B1: 2.23558  Sterimol/B2: 2.44237  Sterimol/B3: 3.6812
  Sterimol/B4: 7.7114  Sterimol/L: 13.0313 
 
 Surface and Volume Properties
  Accessible surface: 443.748  Positive charged surface: 257.785  Negative charged surface: 185.963  Volume: 231.5
  Hydrophobic surface: 323.959  Hydrophilic surface: 119.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03151289
PUBCHEM-ZINC04671542