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


PUBCHEM-ZINC00302174

 MMsINC code: MMs02651895
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(N1CC(CC(C1)C)C)C(C)C
InChI:   InChI=1/C11H21NO/c1-8(2)11(13)12-6-9(3)5-10(4)7-12/h8-10H,5-7H2,1-4H3/t9-,10+

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)=23.9312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.22571  SlogP: 2.1469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137988  Sterimol/B1: 2.53971  Sterimol/B2: 3.17291  Sterimol/B3: 3.46858
  Sterimol/B4: 6.73611  Sterimol/L: 11.5147 
 
 Surface and Volume Properties
  Accessible surface: 417.493  Positive charged surface: 309.102  Negative charged surface: 108.391  Volume: 206.25
  Hydrophobic surface: 309.948  Hydrophilic surface: 107.545
 
 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.