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


PHARMEK-ZINC00259658

 MMsINC code: MMs02617680
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)CCCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C13H15NO2/c1-14-9-10(5-4-8-13(15)16)11-6-2-3-7-12(11)14/h2-3,6-7,9H,4-5,8H2,1H3,(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)=20.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -1.68335  SlogP: 2.94477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739095  Sterimol/B1: 2.39135  Sterimol/B2: 3.28589  Sterimol/B3: 3.63423
  Sterimol/B4: 7.68607  Sterimol/L: 13.5061 
 
 Surface and Volume Properties
  Accessible surface: 451.317  Positive charged surface: 299.928  Negative charged surface: 146.638  Volume: 222
  Hydrophobic surface: 339.055  Hydrophilic surface: 112.262
 
 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


MMs02617681
PHARMEK-ZINC00259658