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


PUBCHEM-ZINC02171095

 MMsINC code: MMs02880126
Type: Neutral
Formula: C12H27NO
SMILES:   OC(CC)CN(CCCC)CCCC
InChI:   InChI=1/C12H27NO/c1-4-7-9-13(10-8-5-2)11-12(14)6-3/h12,14H,4-11H2,1-3H3/t12-/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)=32.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.354 g/mol  logS: -1.90327  SlogP: 2.6595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972732  Sterimol/B1: 2.39867  Sterimol/B2: 2.43674  Sterimol/B3: 3.46978
  Sterimol/B4: 8.35184  Sterimol/L: 14.5168 
 
 Surface and Volume Properties
  Accessible surface: 495.135  Positive charged surface: 385.974  Negative charged surface: 109.161  Volume: 242
  Hydrophobic surface: 387.217  Hydrophilic surface: 107.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02880127
PUBCHEM-ZINC02171095