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


PUBCHEM-ZINC06115733

 MMsINC code: MMs03544730
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(N(C(CC)C)C(CC)C)C(C)C
InChI:   InChI=1/C12H25NO/c1-7-10(5)13(11(6)8-2)12(14)9(3)4/h9-11H,7-8H2,1-6H3/t10-,11-/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)=83.4426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -1.7804  SlogP: 3.068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348524  Sterimol/B1: 2.20893  Sterimol/B2: 3.53814  Sterimol/B3: 4.3075
  Sterimol/B4: 7.87494  Sterimol/L: 10.5296 
 
 Surface and Volume Properties
  Accessible surface: 413.817  Positive charged surface: 282.037  Negative charged surface: 131.779  Volume: 231.125
  Hydrophobic surface: 294.728  Hydrophilic surface: 119.089
 
 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.