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


PUBCHEM-ZINC06469304

 MMsINC code: MMs03750848
Type: Neutral
Formula: C9H16O5
SMILES:   O1C(C)C(OC(=O)C)C(O)(CC1O)C
InChI:   InChI=1/C9H16O5/c1-5-8(14-6(2)10)9(3,12)4-7(11)13-5/h5,7-8,11-12H,4H2,1-3H3/t5-,7+,8-,9-/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)=45.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: -0.62939  SlogP: -0.2037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355043  Sterimol/B1: 2.49599  Sterimol/B2: 2.4972  Sterimol/B3: 5.77089
  Sterimol/B4: 6.23561  Sterimol/L: 10.2859 
 
 Surface and Volume Properties
  Accessible surface: 398.413  Positive charged surface: 266.099  Negative charged surface: 132.314  Volume: 189.875
  Hydrophobic surface: 233.183  Hydrophilic surface: 165.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.