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PUBCHEM-ZINC06487469

 MMsINC code: MMs03762301
Type: Neutral
Formula: C6H10O5
SMILES:   OC(C(O)C)C(=O)C=C(O)O
InChI:   InChI=1/C6H10O5/c1-3(7)6(11)4(8)2-5(9)10/h2-3,6-7,9-11H,1H3/t3-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=33.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.31159  SlogP: -0.7454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117242  Sterimol/B1: 2.50356  Sterimol/B2: 3.12363  Sterimol/B3: 3.64285
  Sterimol/B4: 4.00322  Sterimol/L: 11.0169 
 
 Surface and Volume Properties
  Accessible surface: 341.005  Positive charged surface: 225.21  Negative charged surface: 115.795  Volume: 140.75
  Hydrophobic surface: 123.219  Hydrophilic surface: 217.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.