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


NCID-ZINC05371014

 MMsINC code: MMs02455843
Type: Neutral
Formula: C15H27NO2
SMILES:   O(C(C)(C)C)C(=O)NC1CC2C(CC1)CCCC2
InChI:   InChI=1/C15H27NO2/c1-15(2,3)18-14(17)16-13-9-8-11-6-4-5-7-12(11)10-13/h11-13H,4-10H2,1-3H3,(H,16,17)/t11-,12-,13-/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)=22.4729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.386 g/mol  logS: -4.25154  SlogP: 3.87  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588342  Sterimol/B1: 2.86662  Sterimol/B2: 3.29994  Sterimol/B3: 3.45103
  Sterimol/B4: 5.44805  Sterimol/L: 16.0617 
 
 Surface and Volume Properties
  Accessible surface: 519.634  Positive charged surface: 402.532  Negative charged surface: 117.102  Volume: 275.125
  Hydrophobic surface: 422.27  Hydrophilic surface: 97.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.