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MDPI-ZINC03846665

 MMsINC code: MMs02180165
Type: Neutral
Formula: C7H8O6
SMILES:   O1C(C(O)=O)C(CC1=O)CC(O)=O
InChI:   InChI=1/C7H8O6/c8-4(9)1-3-2-5(10)13-6(3)7(11)12/h3,6H,1-2H2,(H,8,9)(H,11,12)/t3-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=11.9965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.135 g/mol  logS: 0.0206  SlogP: -0.5226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173526  Sterimol/B1: 2.52685  Sterimol/B2: 3.66338  Sterimol/B3: 3.73425
  Sterimol/B4: 5.37019  Sterimol/L: 10.7371 
 
 Surface and Volume Properties
  Accessible surface: 346.936  Positive charged surface: 194.554  Negative charged surface: 152.381  Volume: 150.25
  Hydrophobic surface: 91.9777  Hydrophilic surface: 254.9583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02180166
MDPI-ZINC03846665