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


PUBCHEM-ZINC05665040

 MMsINC code: MMs03339827
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NC(C)C)C(CC)C
InChI:   InChI=1/C8H17NO/c1-5-7(4)8(10)9-6(2)3/h6-7H,5H2,1-4H3,(H,9,10)/t7-/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)=8.16854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.34365  SlogP: 1.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13139  Sterimol/B1: 3.14367  Sterimol/B2: 3.24372  Sterimol/B3: 3.59092
  Sterimol/B4: 3.66518  Sterimol/L: 12.0141 
 
 Surface and Volume Properties
  Accessible surface: 371.423  Positive charged surface: 267.023  Negative charged surface: 104.4  Volume: 166.25
  Hydrophobic surface: 256.533  Hydrophilic surface: 114.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.