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


PUBCHEM-ZINC06561887

 MMsINC code: MMs03795825
Type: Neutral
Formula: C5H6O7
SMILES:   OC(C(C(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C5H6O7/c6-2(5(11)12)1(3(7)8)4(9)10/h1-2,6H,(H,7,8)(H,9,10)(H,11,12)/t2-/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)=-3.15481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.096 g/mol  logS: 0.868  SlogP: -1.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255818  Sterimol/B1: 2.64195  Sterimol/B2: 3.46912  Sterimol/B3: 3.80264
  Sterimol/B4: 4.43151  Sterimol/L: 9.62412 
 
 Surface and Volume Properties
  Accessible surface: 314.405  Positive charged surface: 180.489  Negative charged surface: 133.916  Volume: 128.625
  Hydrophobic surface: 31.9808  Hydrophilic surface: 282.4242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03795826
PUBCHEM-ZINC06561887