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


PUBCHEM-ZINC05459340

 MMsINC code: MMs03276043
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(N1CC(CC(C1)C)C)CCCCC
InChI:   InChI=1/C13H25NO/c1-4-5-6-7-13(15)14-9-11(2)8-12(3)10-14/h11-12H,4-10H2,1-3H3/t11-,12-/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)=20.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -2.5696  SlogP: 3.0712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754658  Sterimol/B1: 3.26478  Sterimol/B2: 3.87696  Sterimol/B3: 4.10577
  Sterimol/B4: 4.68789  Sterimol/L: 14.6232 
 
 Surface and Volume Properties
  Accessible surface: 476.22  Positive charged surface: 378.079  Negative charged surface: 98.1418  Volume: 242.375
  Hydrophobic surface: 390.637  Hydrophilic surface: 85.583
 
 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.