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


NCID-ZINC04353247

 MMsINC code: MMs02383641
Type: Neutral
Formula: C7H12O5
SMILES:   O1COC2C(OCOC2)C1CO
InChI:   InChI=1/C7H12O5/c8-1-5-7-6(11-4-10-5)2-9-3-12-7/h5-8H,1-4H2/t5-,6+,7-/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)=36.8461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.33276  SlogP: -0.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122721  Sterimol/B1: 2.58905  Sterimol/B2: 3.00041  Sterimol/B3: 4.25923
  Sterimol/B4: 4.67948  Sterimol/L: 10.2069 
 
 Surface and Volume Properties
  Accessible surface: 342.977  Positive charged surface: 284.93  Negative charged surface: 58.0468  Volume: 153
  Hydrophobic surface: 206.477  Hydrophilic surface: 136.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.