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


PUBCHEM-ZINC05752329

 MMsINC code: MMs03371584
Type: Neutral
Formula: C12H17NO2
SMILES:   OC(=O)CCC1C2C(NC1C)C=CC=C2
InChI:   InChI=1/C12H17NO2/c1-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13-8/h2-5,8-11,13H,6-7H2,1H3,(H,14,15)/t8-,9+,10-,11-/m0/s1

Download   format file 
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)=30.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -0.90635  SlogP: 1.5699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137641  Sterimol/B1: 2.3974  Sterimol/B2: 2.41099  Sterimol/B3: 4.25644
  Sterimol/B4: 7.38445  Sterimol/L: 12.49 
 
 Surface and Volume Properties
  Accessible surface: 413.437  Positive charged surface: 280.088  Negative charged surface: 133.349  Volume: 211.875
  Hydrophobic surface: 250.216  Hydrophilic surface: 163.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.