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


CHEMBRIDGE-ZINC00447109

 MMsINC code: MMs00617668
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1ccc(cc1)CNC(=O)CC(C)C
InChI:   InChI=1/C13H19NO2/c1-10(2)8-13(15)14-9-11-4-6-12(16-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,14,15)

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)=36.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.82096  SlogP: 2.6239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518353  Sterimol/B1: 2.77048  Sterimol/B2: 3.17785  Sterimol/B3: 3.56778
  Sterimol/B4: 4.89727  Sterimol/L: 16.5633 
 
 Surface and Volume Properties
  Accessible surface: 486.395  Positive charged surface: 356.293  Negative charged surface: 130.102  Volume: 234.75
  Hydrophobic surface: 393.735  Hydrophilic surface: 92.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.