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


PUBCHEM-ZINC06469310

 MMsINC code: MMs03750855
Type: Neutral
Formula: C8H14O4
SMILES:   O1C(C)C(OC(=O)C)CCC1O
InChI:   InChI=1/C8H14O4/c1-5-7(12-6(2)9)3-4-8(10)11-5/h5,7-8,10H,3-4H2,1-2H3/t5-,7-,8+/m0/s1

Download   format file 
Drug Similarity  |  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)=22.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.70649  SlogP: 0.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115541  Sterimol/B1: 2.32428  Sterimol/B2: 2.60389  Sterimol/B3: 3.55073
  Sterimol/B4: 5.50193  Sterimol/L: 11.9054 
 
 Surface and Volume Properties
  Accessible surface: 365.134  Positive charged surface: 248.694  Negative charged surface: 116.44  Volume: 166
  Hydrophobic surface: 242.796  Hydrophilic surface: 122.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.