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


PUBCHEM-ZINC05848916

 MMsINC code: MMs03415536
Type: Neutral
Formula: C8H14O3
SMILES:   OC1CCC(CC1C=O)CO
InChI:   InChI=1/C8H14O3/c9-4-6-1-2-8(11)7(3-6)5-10/h5-9,11H,1-4H2/t6-,7-,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)=26.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: 0.19503  SlogP: -0.0452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.297005  Sterimol/B1: 2.52749  Sterimol/B2: 2.89114  Sterimol/B3: 3.70391
  Sterimol/B4: 5.56651  Sterimol/L: 9.85843 
 
 Surface and Volume Properties
  Accessible surface: 337.969  Positive charged surface: 250.926  Negative charged surface: 87.0429  Volume: 156.875
  Hydrophobic surface: 192.574  Hydrophilic surface: 145.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.