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


PUBCHEM-ZINC05591456

 MMsINC code: MMs03316008
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(NC)C(CCC)C
InChI:   InChI=1/C7H15NO/c1-4-5-6(2)7(9)8-3/h6H,4-5H2,1-3H3,(H,8,9)/t6-/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)=4.5542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.20445  SlogP: 1.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744711  Sterimol/B1: 2.6138  Sterimol/B2: 2.86329  Sterimol/B3: 3.01057
  Sterimol/B4: 4.3805  Sterimol/L: 12.1484 
 
 Surface and Volume Properties
  Accessible surface: 348.28  Positive charged surface: 274.402  Negative charged surface: 73.8782  Volume: 147.375
  Hydrophobic surface: 258.803  Hydrophilic surface: 89.477
 
 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.