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IBS-ZINC02173192

 MMsINC code: MMs01797826
Type: Neutral
Formula: C8H8O5
SMILES:   o1c(C)c(C(O)=O)c(C(O)=O)c1C
InChI:   InChI=1/C8H8O5/c1-3-5(7(9)10)6(8(11)12)4(2)13-3/h1-2H3,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=18.5364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.147 g/mol  logS: -1.54911  SlogP: 1.29284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938838  Sterimol/B1: 2.50107  Sterimol/B2: 2.51939  Sterimol/B3: 3.2144
  Sterimol/B4: 5.71601  Sterimol/L: 9.30174 
 
 Surface and Volume Properties
  Accessible surface: 370.411  Positive charged surface: 183.599  Negative charged surface: 186.812  Volume: 156.375
  Hydrophobic surface: 183.452  Hydrophilic surface: 186.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01797827
IBS-ZINC02173192