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


PUBCHEM-ZINC05708270

 MMsINC code: MMs03354950
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(NC1CC(CCC1)C)C(CCC)C
InChI:   InChI=1/C13H25NO/c1-4-6-11(3)13(15)14-12-8-5-7-10(2)9-12/h10-12H,4-9H2,1-3H3,(H,14,15)/t10-,11-,12-/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)=17.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -3.19081  SlogP: 3.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105664  Sterimol/B1: 3.28964  Sterimol/B2: 3.73608  Sterimol/B3: 3.9363
  Sterimol/B4: 3.96737  Sterimol/L: 14.789 
 
 Surface and Volume Properties
  Accessible surface: 466.498  Positive charged surface: 351.924  Negative charged surface: 114.574  Volume: 241.25
  Hydrophobic surface: 376.831  Hydrophilic surface: 89.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.