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PUBCHEM-ZINC01530152

 MMsINC code: MMs02813238
Type: Neutral
Formula: C6H8O7
SMILES:   OC(C(O)CO)C(=O)C(=O)C(O)=O
InChI:   InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=51.2588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.123 g/mol  logS: 0.35854  SlogP: -3.0767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0689946  Sterimol/B1: 2.92896  Sterimol/B2: 2.9481  Sterimol/B3: 2.98576
  Sterimol/B4: 4.10469  Sterimol/L: 12.0665 
 
 Surface and Volume Properties
  Accessible surface: 348.152  Positive charged surface: 206.439  Negative charged surface: 141.714  Volume: 147.75
  Hydrophobic surface: 66.5288  Hydrophilic surface: 281.6232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02813239
PUBCHEM-ZINC01530152