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


NCID-ZINC01583949

 MMsINC code: MMs02240727
Type: Neutral
Formula: C8H14O2
SMILES:   O(C=O)C1CCCCC1C
InChI:   InChI=1/C8H14O2/c1-7-4-2-3-5-8(7)10-6-9/h6-8H,2-5H2,1H3/t7-,8+/m1/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)=15.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.5679  SlogP: 1.7381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327363  Sterimol/B1: 2.45695  Sterimol/B2: 3.1815  Sterimol/B3: 3.57362
  Sterimol/B4: 5.96645  Sterimol/L: 9.0769 
 
 Surface and Volume Properties
  Accessible surface: 329.812  Positive charged surface: 240.582  Negative charged surface: 89.2297  Volume: 150.375
  Hydrophobic surface: 244.679  Hydrophilic surface: 85.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.