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


PUBCHEM-ZINC05502097

 MMsINC code: MMs03289301
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NCCCCCC)CC(C)(C)C
InChI:   InChI=1/C12H25NO/c1-5-6-7-8-9-13-11(14)10-12(2,3)4/h5-10H2,1-4H3,(H,13,14)

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)=26.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -3.59254  SlogP: 3.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426734  Sterimol/B1: 2.79477  Sterimol/B2: 3.27093  Sterimol/B3: 3.62388
  Sterimol/B4: 3.62444  Sterimol/L: 17.1284 
 
 Surface and Volume Properties
  Accessible surface: 489.528  Positive charged surface: 382.297  Negative charged surface: 107.231  Volume: 237.875
  Hydrophobic surface: 379.793  Hydrophilic surface: 109.735
 
 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.