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


ALFAAESAR-ZINC01687328

 MMsINC code: MMs00021856
Type: Neutral
Formula: C7H15NO
SMILES:   O=CN(CCC)CCC
InChI:   InChI=1/C7H15NO/c1-3-5-8(7-9)6-4-2/h7H,3-6H2,1-2H3

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)=-1.24185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.61136  SlogP: 1.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108392  Sterimol/B1: 2.45402  Sterimol/B2: 2.80259  Sterimol/B3: 2.88857
  Sterimol/B4: 5.44295  Sterimol/L: 11.167 
 
 Surface and Volume Properties
  Accessible surface: 351.028  Positive charged surface: 263.578  Negative charged surface: 87.45  Volume: 150.25
  Hydrophobic surface: 252.421  Hydrophilic surface: 98.607
 
 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.