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


NCID-ZINC05208915

 MMsINC code: MMs02449385
Type: Neutral
Formula: C7H10O6
SMILES:   O1C(C(O)CO)C(O)=C(OC)C1=O
InChI:   InChI=1/C7H10O6/c1-12-6-4(10)5(3(9)2-8)13-7(6)11/h3,5,8-10H,2H2,1H3/t3-,5-/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)=53.8184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: -0.00878  SlogP: -1.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573079  Sterimol/B1: 2.91181  Sterimol/B2: 3.00688  Sterimol/B3: 4.06945
  Sterimol/B4: 4.07646  Sterimol/L: 12.5263 
 
 Surface and Volume Properties
  Accessible surface: 364.793  Positive charged surface: 259.094  Negative charged surface: 105.698  Volume: 158.625
  Hydrophobic surface: 164.275  Hydrophilic surface: 200.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.