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


PUBCHEM-ZINC05457993

 MMsINC code: MMs03275589
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CC(CC(C1)C)C)CCCC
InChI:   InChI=1/C12H23NO/c1-4-5-6-12(14)13-8-10(2)7-11(3)9-13/h10-11H,4-9H2,1-3H3/t10-,11-/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)=20.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.05438  SlogP: 2.6811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964238  Sterimol/B1: 3.1863  Sterimol/B2: 3.92127  Sterimol/B3: 4.21084
  Sterimol/B4: 4.62372  Sterimol/L: 13.3392 
 
 Surface and Volume Properties
  Accessible surface: 445.894  Positive charged surface: 349.25  Negative charged surface: 96.6445  Volume: 225.5
  Hydrophobic surface: 359.483  Hydrophilic surface: 86.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.