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


NCID-ZINC04722758

 MMsINC code: MMs02397770
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N1CCCCCC1)C
InChI:   InChI=1/C8H15NO/c1-8(10)9-6-4-2-3-5-7-9/h2-7H2,1H3

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)=20.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.6204  SlogP: 1.4089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256576  Sterimol/B1: 2.46692  Sterimol/B2: 3.76682  Sterimol/B3: 3.84237
  Sterimol/B4: 4.22031  Sterimol/L: 9.56409 
 
 Surface and Volume Properties
  Accessible surface: 327.637  Positive charged surface: 245.547  Negative charged surface: 82.0903  Volume: 155.625
  Hydrophobic surface: 294.904  Hydrophilic surface: 32.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.