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PUBCHEM-ZINC04632603

 MMsINC code: MMs03143701
Type: Neutral
Formula: C7H8O5
SMILES:   OC(=O)C(\C=C/C(=O)C(O)=O)C
InChI:   InChI=1/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/b3-2-/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=54.1193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.136 g/mol  logS: -0.50308  SlogP: -0.083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143016  Sterimol/B1: 2.12342  Sterimol/B2: 2.34695  Sterimol/B3: 4.57872
  Sterimol/B4: 4.72199  Sterimol/L: 10.4445 
 
 Surface and Volume Properties
  Accessible surface: 347.767  Positive charged surface: 194.819  Negative charged surface: 152.947  Volume: 146.5
  Hydrophobic surface: 108.213  Hydrophilic surface: 239.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03143702
PUBCHEM-ZINC04632603