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


ALFAAESAR-ZINC02522708

 MMsINC code: MMs00023386
Type: Neutral
Formula: C9H16O
SMILES:   O=C1CCC(CC1)CCC
InChI:   InChI=1/C9H16O/c1-2-3-8-4-6-9(10)7-5-8/h8H,2-7H2,1H3

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)=11.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.29899  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107601  Sterimol/B1: 2.86024  Sterimol/B2: 3.0189  Sterimol/B3: 3.80192
  Sterimol/B4: 3.88902  Sterimol/L: 11.5598 
 
 Surface and Volume Properties
  Accessible surface: 348.915  Positive charged surface: 251.685  Negative charged surface: 97.2301  Volume: 159.875
  Hydrophobic surface: 282.271  Hydrophilic surface: 66.644
 
 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.