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


PUBCHEM-ZINC05524226

 MMsINC code: MMs03297063
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(N)C(CCCCCC)C
InChI:   InChI=1/C9H19NO/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H2,10,11)/t8-/m0/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)=3.81936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.8561  SlogP: 2.0782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489309  Sterimol/B1: 2.70147  Sterimol/B2: 3.15549  Sterimol/B3: 3.19726
  Sterimol/B4: 3.97424  Sterimol/L: 14.3968 
 
 Surface and Volume Properties
  Accessible surface: 405.345  Positive charged surface: 305.973  Negative charged surface: 99.3714  Volume: 182.625
  Hydrophobic surface: 262.889  Hydrophilic surface: 142.456
 
 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.