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IBS-ZINC01564966

 MMsINC code: MMs01771421
Type: Neutral
Formula: C5H8O7
SMILES:   OC(C(O)C(O)=O)C(O)C(O)=O
InChI:   InChI=1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=39.8525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.112 g/mol  logS: 1.0254  SlogP: -2.7617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226668  Sterimol/B1: 2.91187  Sterimol/B2: 3.25193  Sterimol/B3: 3.62035
  Sterimol/B4: 3.86882  Sterimol/L: 9.9158 
 
 Surface and Volume Properties
  Accessible surface: 326.015  Positive charged surface: 184.92  Negative charged surface: 141.095  Volume: 135.75
  Hydrophobic surface: 37.2597  Hydrophilic surface: 288.7553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs01771422
IBS-ZINC01564966