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


CHEMBRIDGE-ZINC04197818

 MMsINC code: MMs00766232
Type: Neutral
Formula: C16H31NO2
SMILES:   OC(CN(CC(O)C)C\C=C(\CCC=C(C)C)/C)C
InChI:   InChI=1/C16H31NO2/c1-13(2)7-6-8-14(3)9-10-17(11-15(4)18)12-16(5)19/h7,9,15-16,18-19H,6,8,10-12H2,1-5H3/b14-9+/t15-,16-/m1/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)=73.0635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.429 g/mol  logS: -2.74866  SlogP: 2.7427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676693  Sterimol/B1: 2.08721  Sterimol/B2: 3.44404  Sterimol/B3: 3.77968
  Sterimol/B4: 8.80691  Sterimol/L: 16.3562 
 
 Surface and Volume Properties
  Accessible surface: 590.917  Positive charged surface: 420.253  Negative charged surface: 170.664  Volume: 311.875
  Hydrophobic surface: 452.754  Hydrophilic surface: 138.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00766233
CHEMBRIDGE-ZINC04197818