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


NCID-ZINC01691175

 MMsINC code: MMs02323317
Type: Neutral
Formula: C8H14O5
SMILES:   OC1C(O)CC(CC1O)C(OC)=O
InChI:   InChI=1/C8H14O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h4-7,9-11H,2-3H2,1H3/t4-,5-,6+,7+

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)=49.3382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: 0.30005  SlogP: -1.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196699  Sterimol/B1: 3.48374  Sterimol/B2: 3.55741  Sterimol/B3: 3.60629
  Sterimol/B4: 4.0093  Sterimol/L: 11.2049 
 
 Surface and Volume Properties
  Accessible surface: 372.798  Positive charged surface: 300.307  Negative charged surface: 72.4916  Volume: 171.125
  Hydrophobic surface: 217.418  Hydrophilic surface: 155.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.