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


PUBCHEM-ZINC01480372

 MMsINC code: MMs02811939
Type: Neutral
Formula: C12H21NO
SMILES:   O=C(NC1CCCCCCC1)C1CC1
InChI:   InChI=1/C12H21NO/c14-12(10-8-9-10)13-11-6-4-2-1-3-5-7-11/h10-11H,1-9H2,(H,13,14)

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)=76.4119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -2.57355  SlogP: 2.6255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101776  Sterimol/B1: 2.8457  Sterimol/B2: 3.00672  Sterimol/B3: 3.29802
  Sterimol/B4: 4.87278  Sterimol/L: 12.8209 
 
 Surface and Volume Properties
  Accessible surface: 420.415  Positive charged surface: 307.776  Negative charged surface: 112.639  Volume: 215.25
  Hydrophobic surface: 343.479  Hydrophilic surface: 76.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.