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PUBCHEM-ZINC04097123

 MMsINC code: MMs03090274
Type: Ionized
Formula: C6H7O6-
SMILES:   O1C(CO)C([O-])C(O)C(=O)C1=O
InChI:   InChI=1/C6H7O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,7,9H,1H2/q-1/t2-,3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=56.3462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.116 g/mol  logS: 0.0572  SlogP: -2.3668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10941  Sterimol/B1: 2.58016  Sterimol/B2: 3.09193  Sterimol/B3: 3.94911
  Sterimol/B4: 5.21132  Sterimol/L: 9.7454 
 
 Surface and Volume Properties
  Accessible surface: 316.964  Positive charged surface: 165.117  Negative charged surface: 151.847  Volume: 135
  Hydrophobic surface: 99.0952  Hydrophilic surface: 217.8688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03090273
PUBCHEM-ZINC04097123