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


PUBCHEM-ZINC02046344

 MMsINC code: MMs02864960
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N)C(CCC1CCCCC1)CC
InChI:   InChI=1/C12H23NO/c1-2-11(12(13)14)9-8-10-6-4-3-5-7-10/h10-11H,2-9H2,1H3,(H2,13,14)/t11-/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)=15.2538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -4.29972  SlogP: 2.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709945  Sterimol/B1: 2.46219  Sterimol/B2: 2.56948  Sterimol/B3: 3.54921
  Sterimol/B4: 5.8524  Sterimol/L: 13.1694 
 
 Surface and Volume Properties
  Accessible surface: 444.231  Positive charged surface: 342.545  Negative charged surface: 101.686  Volume: 222.75
  Hydrophobic surface: 327.744  Hydrophilic surface: 116.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.