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


PUBCHEM-ZINC05476482

 MMsINC code: MMs03280188
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(N1CCCCC1CC)C
InChI:   InChI=1/C9H17NO/c1-3-9-6-4-5-7-10(9)8(2)11/h9H,3-7H2,1-2H3/t9-/m1/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)=44.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.94761  SlogP: 1.7974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142778  Sterimol/B1: 2.98237  Sterimol/B2: 3.04896  Sterimol/B3: 3.33353
  Sterimol/B4: 5.60857  Sterimol/L: 9.75165 
 
 Surface and Volume Properties
  Accessible surface: 358.44  Positive charged surface: 270.085  Negative charged surface: 88.3554  Volume: 170.375
  Hydrophobic surface: 309.626  Hydrophilic surface: 48.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.