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


NCID-ZINC01593180

 MMsINC code: MMs02247511
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NCCCCCC)C
InChI:   InChI=1/C8H17NO/c1-3-4-5-6-7-9-8(2)10/h3-7H2,1-2H3,(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)=-3.32459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.84511  SlogP: 1.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034325  Sterimol/B1: 2.37528  Sterimol/B2: 2.37591  Sterimol/B3: 2.55042
  Sterimol/B4: 3.78442  Sterimol/L: 14.3646 
 
 Surface and Volume Properties
  Accessible surface: 392.655  Positive charged surface: 297.402  Negative charged surface: 95.2523  Volume: 170.125
  Hydrophobic surface: 310.34  Hydrophilic surface: 82.315
 
 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.