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


PUBCHEM-ZINC06039131

 MMsINC code: MMs03508289
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(N(C(CC)C)C(CC)C)CCC
InChI:   InChI=1/C12H25NO/c1-6-9-12(14)13(10(4)7-2)11(5)8-3/h10-11H,6-9H2,1-5H3/t10-,11-/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)=72.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -2.09385  SlogP: 3.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220064  Sterimol/B1: 3.60752  Sterimol/B2: 4.10952  Sterimol/B3: 4.63316
  Sterimol/B4: 5.39297  Sterimol/L: 11.6691 
 
 Surface and Volume Properties
  Accessible surface: 431.146  Positive charged surface: 307.688  Negative charged surface: 123.458  Volume: 231
  Hydrophobic surface: 324.457  Hydrophilic surface: 106.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.