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


NCID-ZINC04353181

 MMsINC code: MMs02383605
Type: Neutral
Formula: C7H14O7
SMILES:   OC(C(O)C(O)CO)C(O)C(O)C=O
InChI:   InChI=1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2/t3-,4-,5-,6+,7-/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)=85.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.182 g/mol  logS: 1.59215  SlogP: -4.0179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0906259  Sterimol/B1: 2.50698  Sterimol/B2: 3.47698  Sterimol/B3: 3.47914
  Sterimol/B4: 3.85071  Sterimol/L: 13.3645 
 
 Surface and Volume Properties
  Accessible surface: 383.603  Positive charged surface: 259.675  Negative charged surface: 123.927  Volume: 177.125
  Hydrophobic surface: 114.311  Hydrophilic surface: 269.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.