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MDPI-ZINC01762928

 MMsINC code: MMs02176128
Type: Neutral
Formula: C8H12O6
SMILES:   O1C(C(O)CO)C(OC)=C(OC)C1=O
InChI:   InChI=1/C8H12O6/c1-12-6-5(4(10)3-9)14-8(11)7(6)13-2/h4-5,9-10H,3H2,1-2H3/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=60.9888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.178 g/mol  logS: -0.42111  SlogP: -1.2306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612903  Sterimol/B1: 2.56119  Sterimol/B2: 2.69588  Sterimol/B3: 3.24148
  Sterimol/B4: 6.79718  Sterimol/L: 12.5579 
 
 Surface and Volume Properties
  Accessible surface: 389.468  Positive charged surface: 300.301  Negative charged surface: 89.1671  Volume: 177.25
  Hydrophobic surface: 228.889  Hydrophilic surface: 160.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.