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


PUBCHEM-ZINC06043081

 MMsINC code: MMs03509658
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NCC(CCCC)CC)C(C)C
InChI:   InChI=1/C12H25NO/c1-5-7-8-11(6-2)9-13-12(14)10(3)4/h10-11H,5-9H2,1-4H3,(H,13,14)/t11-/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)=12.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -2.96564  SlogP: 2.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548167  Sterimol/B1: 2.32452  Sterimol/B2: 2.67138  Sterimol/B3: 3.34698
  Sterimol/B4: 7.95792  Sterimol/L: 14.5219 
 
 Surface and Volume Properties
  Accessible surface: 484.265  Positive charged surface: 362.061  Negative charged surface: 122.204  Volume: 235.75
  Hydrophobic surface: 364.781  Hydrophilic surface: 119.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.