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


PUBCHEM-ZINC03875730

 MMsINC code: MMs03083102
Type: Neutral
Formula: C9H16O2
SMILES:   O1C(CCC1=O)CCCCC
InChI:   InChI=1/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/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)=8.61646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.30588  SlogP: 2.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677653  Sterimol/B1: 2.76085  Sterimol/B2: 3.21088  Sterimol/B3: 3.48184
  Sterimol/B4: 4.20641  Sterimol/L: 13.2257 
 
 Surface and Volume Properties
  Accessible surface: 383.522  Positive charged surface: 277.743  Negative charged surface: 105.779  Volume: 169.75
  Hydrophobic surface: 292.976  Hydrophilic surface: 90.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.