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


PUBCHEM-ZINC05978207

 MMsINC code: MMs03473551
Type: Neutral
Formula: C8H17NO
SMILES:   O=CNC(CCCCC)C
InChI:   InChI=1/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/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)=-1.49952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.06124  SlogP: 1.7012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737764  Sterimol/B1: 2.57119  Sterimol/B2: 2.95863  Sterimol/B3: 3.75038
  Sterimol/B4: 4.20142  Sterimol/L: 12.0897 
 
 Surface and Volume Properties
  Accessible surface: 377.766  Positive charged surface: 289.543  Negative charged surface: 88.2238  Volume: 167.75
  Hydrophobic surface: 260.201  Hydrophilic surface: 117.565
 
 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.