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


PUBCHEM-ZINC06036173

 MMsINC code: MMs03505956
Type: Neutral
Formula: C9H19NO
SMILES:   OC1CCC(CC1)CC(N)C
InChI:   InChI=1/C9H19NO/c1-7(10)6-8-2-4-9(11)5-3-8/h7-9,11H,2-6,10H2,1H3/t7-,8-,9+/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)=14.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.64059  SlogP: 1.2748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163927  Sterimol/B1: 2.56243  Sterimol/B2: 3.63442  Sterimol/B3: 3.98709
  Sterimol/B4: 4.15656  Sterimol/L: 11.2482 
 
 Surface and Volume Properties
  Accessible surface: 370.497  Positive charged surface: 298.409  Negative charged surface: 72.0883  Volume: 177.875
  Hydrophobic surface: 257.128  Hydrophilic surface: 113.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03505957
PUBCHEM-ZINC06036173