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PUBCHEM-ZINC05132716

 MMsINC code: MMs03207687
Type: Neutral
Formula: C8H14O5
SMILES:   O1\C(=C\C)\C(O)C(O)C(O)C1CO
InChI:   InChI=1/C8H14O5/c1-2-4-6(10)8(12)7(11)5(3-9)13-4/h2,5-12H,3H2,1H3/b4-2+/t5-,6+,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=78.9872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: 0.47119  SlogP: -1.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865689  Sterimol/B1: 2.61115  Sterimol/B2: 2.93322  Sterimol/B3: 3.28263
  Sterimol/B4: 5.96511  Sterimol/L: 10.5546 
 
 Surface and Volume Properties
  Accessible surface: 372.6  Positive charged surface: 274.863  Negative charged surface: 97.7364  Volume: 172.5
  Hydrophobic surface: 197.355  Hydrophilic surface: 175.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.