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


PUBCHEM-ZINC00396303

 MMsINC code: MMs02673430
Type: Neutral
Formula: C7H13NO
SMILES:   O=C(NC(C)C)C1CC1
InChI:   InChI=1/C7H13NO/c1-5(2)8-7(9)6-3-4-6/h5-6H,3-4H2,1-2H3,(H,8,9)

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)=10.0599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.72639  SlogP: 0.921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113984  Sterimol/B1: 2.18441  Sterimol/B2: 2.89903  Sterimol/B3: 3.35858
  Sterimol/B4: 4.83403  Sterimol/L: 10.8844 
 
 Surface and Volume Properties
  Accessible surface: 342.395  Positive charged surface: 235.275  Negative charged surface: 107.12  Volume: 144.875
  Hydrophobic surface: 216.544  Hydrophilic surface: 125.851
 
 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.