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


PUBCHEM-ZINC02036937

 MMsINC code: MMs02861555
Type: Neutral
Formula: C15H27NO2
SMILES:   O1C2(OCC1C1NCCCC1)CCCCC2CC
InChI:   InChI=1/C15H27NO2/c1-2-12-7-3-5-9-15(12)17-11-14(18-15)13-8-4-6-10-16-13/h12-14,16H,2-11H2,1H3/t12-,13-,14+,15+/m0/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)=40.8537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.386 g/mol  logS: -2.78984  SlogP: 2.8404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179375  Sterimol/B1: 2.52091  Sterimol/B2: 3.65105  Sterimol/B3: 4.88431
  Sterimol/B4: 7.63524  Sterimol/L: 12.984 
 
 Surface and Volume Properties
  Accessible surface: 490.045  Positive charged surface: 400.437  Negative charged surface: 89.6079  Volume: 269.875
  Hydrophobic surface: 444.009  Hydrophilic surface: 46.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02861556
PUBCHEM-ZINC02036937