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PUBCHEM-ZINC05112983

 MMsINC code: MMs03201394
Type: Neutral
Formula: C8H10O8
SMILES:   OC(=O)C(CCC(C(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C8H10O8/c9-5(10)3(6(11)12)1-2-4(7(13)14)8(15)16/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=-0.648016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.16 g/mol  logS: 0.5096  SlogP: -0.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146056  Sterimol/B1: 2.37526  Sterimol/B2: 3.24865  Sterimol/B3: 3.8665
  Sterimol/B4: 4.2989  Sterimol/L: 12.5391 
 
 Surface and Volume Properties
  Accessible surface: 411.713  Positive charged surface: 252.234  Negative charged surface: 159.479  Volume: 183.5
  Hydrophobic surface: 70.6641  Hydrophilic surface: 341.0489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs03201395
PUBCHEM-ZINC05112983