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MDPI-ZINC01762930

 MMsINC code: MMs02176129
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)=59.3297 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: 0.122643  Sterimol/B1: 2.21989  Sterimol/B2: 2.64681  Sterimol/B3: 3.6725
  Sterimol/B4: 7.16419  Sterimol/L: 12.1172 
 
 Surface and Volume Properties
  Accessible surface: 382.915  Positive charged surface: 286.236  Negative charged surface: 96.6796  Volume: 178.5
  Hydrophobic surface: 216.932  Hydrophilic surface: 165.983
 
 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.