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PUBCHEM-ZINC05830326

 MMsINC code: MMs03405172
Type: Neutral
Formula: C6H12O7
SMILES:   OC(C(O)C(O)CO)(C(O)=O)CO
InChI:   InChI=1/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=72.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.155 g/mol  logS: 1.42632  SlogP: -3.4915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187632  Sterimol/B1: 3.06075  Sterimol/B2: 3.4982  Sterimol/B3: 3.77877
  Sterimol/B4: 4.42139  Sterimol/L: 11.3457 
 
 Surface and Volume Properties
  Accessible surface: 354.655  Positive charged surface: 240.245  Negative charged surface: 114.41  Volume: 158.5
  Hydrophobic surface: 91.757  Hydrophilic surface: 262.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03405173
PUBCHEM-ZINC05830326