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


PUBCHEM-ZINC00366953

 MMsINC code: MMs02664602
Type: Neutral
Formula: C16H19NO2
SMILES:   O(C(=O)C1CCc2[nH]c3c(c2C1C)cccc3)CC
InChI:   InChI=1/C16H19NO2/c1-3-19-16(18)11-8-9-14-15(10(11)2)12-6-4-5-7-13(12)17-14/h4-7,10-11,17H,3,8-9H2,1-2H3/t10-,11-/m0/s1

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)=39.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -3.25545  SlogP: 3.39687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761655  Sterimol/B1: 2.44372  Sterimol/B2: 3.48584  Sterimol/B3: 4.74665
  Sterimol/B4: 6.38249  Sterimol/L: 15.4241 
 
 Surface and Volume Properties
  Accessible surface: 497.394  Positive charged surface: 335.689  Negative charged surface: 157.433  Volume: 259.125
  Hydrophobic surface: 400.307  Hydrophilic surface: 97.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.