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


PUBCHEM-ZINC04776114

 MMsINC code: MMs03169685
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C(=O)c1ccc(cc1)C)C(CN(C)C)C
InChI:   InChI=1/C13H19NO2/c1-10-5-7-12(8-6-10)13(15)16-11(2)9-14(3)4/h5-8,11H,9H2,1-4H3/t11-/m1/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)=54.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.46563  SlogP: 2.10192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108254  Sterimol/B1: 3.40176  Sterimol/B2: 3.69434  Sterimol/B3: 3.93446
  Sterimol/B4: 5.51034  Sterimol/L: 13.9261 
 
 Surface and Volume Properties
  Accessible surface: 485.245  Positive charged surface: 348.83  Negative charged surface: 136.415  Volume: 239.125
  Hydrophobic surface: 439.328  Hydrophilic surface: 45.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03169686
PUBCHEM-ZINC04776114