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PUBCHEM-ZINC01532721

 MMsINC code: MMs02813708
Type: Neutral
Formula: C6H8O7
SMILES:   OC(C(O)C(O)=O)CC(=O)C(O)=O
InChI:   InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=40.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.123 g/mol  logS: 0.60959  SlogP: -2.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935369  Sterimol/B1: 2.78792  Sterimol/B2: 3.22395  Sterimol/B3: 3.54811
  Sterimol/B4: 3.65957  Sterimol/L: 12.0607 
 
 Surface and Volume Properties
  Accessible surface: 351.376  Positive charged surface: 194.705  Negative charged surface: 156.671  Volume: 149.625
  Hydrophobic surface: 55.5153  Hydrophilic surface: 295.8607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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
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Ions/Tautomers related molecules


MMs02813709
PUBCHEM-ZINC01532721