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


ALFAAESAR-ZINC04097162

 MMsINC code: MMs00024512
Type: Neutral
Formula: C6H10O7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1O
InChI:   InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/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)=65.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.139 g/mol  logS: 1.05157  SlogP: -3.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349165  Sterimol/B1: 2.52622  Sterimol/B2: 3.01284  Sterimol/B3: 4.38672
  Sterimol/B4: 5.07471  Sterimol/L: 9.8724 
 
 Surface and Volume Properties
  Accessible surface: 340.398  Positive charged surface: 237.466  Negative charged surface: 102.932  Volume: 149.875
  Hydrophobic surface: 80.1675  Hydrophilic surface: 260.2305
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00024513
ALFAAESAR-ZINC04097162