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


PUBCHEM-ZINC03748623

 MMsINC code: MMs03069067
Type: Neutral
Formula: C14H17NO2
SMILES:   OC(=O)Cc1c2c([nH]c1C)c(ccc2)C(C)C
InChI:   InChI=1/C14H17NO2/c1-8(2)10-5-4-6-11-12(7-13(16)17)9(3)15-14(10)11/h4-6,8,15H,7H2,1-3H3,(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)=38.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -3.20995  SlogP: 3.22679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103618  Sterimol/B1: 2.26269  Sterimol/B2: 3.17063  Sterimol/B3: 4.02704
  Sterimol/B4: 7.62724  Sterimol/L: 13.0929 
 
 Surface and Volume Properties
  Accessible surface: 460.659  Positive charged surface: 293.78  Negative charged surface: 163.017  Volume: 236.875
  Hydrophobic surface: 313.664  Hydrophilic surface: 146.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03069068
PUBCHEM-ZINC03748623