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


PUBCHEM-ZINC02581126

 MMsINC code: MMs02903963
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1CCCN(CC1)C
InChI:   InChI=1/C7H13NO/c1-8-5-2-3-7(9)4-6-8/h2-6H2,1H3

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)=28.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: 0.06577  SlogP: 0.6712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212519  Sterimol/B1: 2.84579  Sterimol/B2: 3.25567  Sterimol/B3: 3.51082
  Sterimol/B4: 4.53441  Sterimol/L: 8.88416 
 
 Surface and Volume Properties
  Accessible surface: 311.108  Positive charged surface: 249.745  Negative charged surface: 61.363  Volume: 138.25
  Hydrophobic surface: 269.778  Hydrophilic surface: 41.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02903964
PUBCHEM-ZINC02581126