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FDA-ZINC00895081

 MMsINC code: MMs01725266
Type: Neutral
Formula: C6H8O7
SMILES:   OC(CC(O)=O)(CC(O)=O)C(O)=O
InChI:   InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=14.8629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.123 g/mol  logS: 0.86064  SlogP: -1.2485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170434  Sterimol/B1: 2.53411  Sterimol/B2: 2.57469  Sterimol/B3: 3.82783
  Sterimol/B4: 5.00392  Sterimol/L: 11.5268 
 
 Surface and Volume Properties
  Accessible surface: 343.513  Positive charged surface: 204.062  Negative charged surface: 139.451  Volume: 147.125
  Hydrophobic surface: 67.2287  Hydrophilic surface: 276.2843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01725267
FDA-ZINC00895081