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


PUBCHEM-ZINC05452783

 MMsINC code: MMs03273375
Type: Neutral
Formula: C14H31NO
SMILES:   OC(CNC(CCC(C)C)CCC(C)C)C
InChI:   InChI=1/C14H31NO/c1-11(2)6-8-14(9-7-12(3)4)15-10-13(5)16/h11-16H,6-10H2,1-5H3/t13-/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)=38.1154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.408 g/mol  logS: -3.63143  SlogP: 3.1978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104892  Sterimol/B1: 2.55234  Sterimol/B2: 3.93258  Sterimol/B3: 4.01592
  Sterimol/B4: 6.56112  Sterimol/L: 14.5504 
 
 Surface and Volume Properties
  Accessible surface: 517.843  Positive charged surface: 387.82  Negative charged surface: 130.023  Volume: 275.875
  Hydrophobic surface: 370.235  Hydrophilic surface: 147.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03273376
PUBCHEM-ZINC05452783