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PUBCHEM-ZINC05413011

 MMsINC code: MMs03261116
Type: Neutral
Formula: C7H10O5
SMILES:   OC1C(O)C(O)C=C(CO)C1=O
InChI:   InChI=1/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4,6-9,11-12H,2H2/t4-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=37.1869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.152 g/mol  logS: 0.22402  SlogP: -2.4295  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157608  Sterimol/B1: 2.74166  Sterimol/B2: 3.61173  Sterimol/B3: 3.68732
  Sterimol/B4: 5.20763  Sterimol/L: 9.76108 
 
 Surface and Volume Properties
  Accessible surface: 338.011  Positive charged surface: 235.678  Negative charged surface: 102.333  Volume: 148.625
  Hydrophobic surface: 106.922  Hydrophilic surface: 231.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.