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FDA-ZINC00895301

 MMsINC code: MMs01725274
Type: Neutral
Formula: C4H6O6
SMILES:   OC(C(O)C(O)=O)C(O)=O
InChI:   InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1

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Potential Energy
Epot(MMFF94)=21.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.086 g/mol  logS: 0.82286  SlogP: -2.1226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209392  Sterimol/B1: 2.57343  Sterimol/B2: 2.73545  Sterimol/B3: 3.29165
  Sterimol/B4: 3.85484  Sterimol/L: 9.40581 
 
 Surface and Volume Properties
  Accessible surface: 289.853  Positive charged surface: 157.869  Negative charged surface: 131.984  Volume: 110.875
  Hydrophobic surface: 31.8548  Hydrophilic surface: 257.9982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs01725275
FDA-ZINC00895301