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


APOLLO-ZINC00163661

 MMsINC code: MMs00047260
Type: Neutral
Formula: C8H13NO
SMILES:   O=C(N1CCC(CC1)=C)C
InChI:   InChI=1/C8H13NO/c1-7-3-5-9(6-4-7)8(2)10/h1,3-6H2,2H3

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)=24.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.198 g/mol  logS: -0.39643  SlogP: 1.1849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116105  Sterimol/B1: 2.79461  Sterimol/B2: 3.28078  Sterimol/B3: 3.39618
  Sterimol/B4: 4.30835  Sterimol/L: 10.8027 
 
 Surface and Volume Properties
  Accessible surface: 329.431  Positive charged surface: 226.746  Negative charged surface: 102.685  Volume: 150.875
  Hydrophobic surface: 255.68  Hydrophilic surface: 73.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.