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


PUBCHEM-ZINC02169588

 MMsINC code: MMs02879716
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(NCC)CC
InChI:   InChI=1/C5H11NO/c1-3-5(7)6-4-2/h3-4H2,1-2H3,(H,6,7)

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)=-3.17385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.29945  SlogP: 0.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576272  Sterimol/B1: 2.37516  Sterimol/B2: 2.37577  Sterimol/B3: 2.96825
  Sterimol/B4: 2.99504  Sterimol/L: 10.8814 
 
 Surface and Volume Properties
  Accessible surface: 299.744  Positive charged surface: 225.93  Negative charged surface: 73.8148  Volume: 115.25
  Hydrophobic surface: 206.422  Hydrophilic surface: 93.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.