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


NCID-ZINC01597248

 MMsINC code: MMs02251143
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NCC(C)C)CCC
InChI:   InChI=1/C8H17NO/c1-4-5-8(10)9-6-7(2)3/h7H,4-6H2,1-3H3,(H,9,10)

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)=1.99159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.21821  SlogP: 1.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512992  Sterimol/B1: 2.85628  Sterimol/B2: 3.03158  Sterimol/B3: 3.20276
  Sterimol/B4: 3.56368  Sterimol/L: 13.366 
 
 Surface and Volume Properties
  Accessible surface: 383.709  Positive charged surface: 287.792  Negative charged surface: 95.9171  Volume: 167
  Hydrophobic surface: 276.725  Hydrophilic surface: 106.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.