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


PUBCHEM-ZINC06030747

 MMsINC code: MMs03503257
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1N(CC(CC1)C)C
InChI:   InChI=1/C7H13NO/c1-6-3-4-7(9)8(2)5-6/h6H,3-5H2,1-2H3/t6-/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)=13.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.29319  SlogP: 0.8747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135758  Sterimol/B1: 2.4456  Sterimol/B2: 2.87781  Sterimol/B3: 2.97214
  Sterimol/B4: 5.31153  Sterimol/L: 9.63258 
 
 Surface and Volume Properties
  Accessible surface: 313.986  Positive charged surface: 251.487  Negative charged surface: 62.4993  Volume: 139.75
  Hydrophobic surface: 255.211  Hydrophilic surface: 58.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.