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PUBCHEM-ZINC04521523

 MMsINC code: MMs03127822
Type: Neutral
Formula: C6H8O7
SMILES:   O1C(C(O)C(O)=O)C(O)C(O)C1=O
InChI:   InChI=1/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1

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Potential Energy
Epot(MMFF94)=52.7284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.123 g/mol  logS: 0.46423  SlogP: -2.9209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127505  Sterimol/B1: 2.79946  Sterimol/B2: 2.81229  Sterimol/B3: 2.99927
  Sterimol/B4: 5.19056  Sterimol/L: 10.5312 
 
 Surface and Volume Properties
  Accessible surface: 345.562  Positive charged surface: 213.844  Negative charged surface: 131.718  Volume: 145.5
  Hydrophobic surface: 62.5817  Hydrophilic surface: 282.9803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03127823
PUBCHEM-ZINC04521523