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


PUBCHEM-ZINC06030922

 MMsINC code: MMs03503435
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(NC(C)C)C1(CCCC1C)C(C)C
InChI:   InChI=1/C13H25NO/c1-9(2)13(8-6-7-11(13)5)12(15)14-10(3)4/h9-11H,6-8H2,1-5H3,(H,14,15)/t11-,13-/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)=56.1416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -3.50426  SlogP: 2.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287556  Sterimol/B1: 2.19134  Sterimol/B2: 3.45151  Sterimol/B3: 5.76216
  Sterimol/B4: 5.84997  Sterimol/L: 11.8853 
 
 Surface and Volume Properties
  Accessible surface: 434.674  Positive charged surface: 308.479  Negative charged surface: 126.195  Volume: 240.875
  Hydrophobic surface: 330.281  Hydrophilic surface: 104.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.