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


CHEMBRIDGE-ZINC01830991

 MMsINC code: MMs00698905
Type: Neutral
Formula: C16H23NO2
SMILES:   O(CCN(C(C)(C)C)C)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C16H23NO2/c1-16(2,3)17(4)12-13-19-15(18)11-10-14-8-6-5-7-9-14/h5-11H,12-13H2,1-4H3/b11-10+

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)=80.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -3.15195  SlogP: 2.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381553  Sterimol/B1: 2.47592  Sterimol/B2: 2.85944  Sterimol/B3: 4.69517
  Sterimol/B4: 5.86943  Sterimol/L: 17.1767 
 
 Surface and Volume Properties
  Accessible surface: 539.175  Positive charged surface: 350.432  Negative charged surface: 188.743  Volume: 281.25
  Hydrophobic surface: 450.188  Hydrophilic surface: 88.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00698906
CHEMBRIDGE-ZINC01830991