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NCID-ZINC05700765

 MMsINC code: MMs02486851
Type: Neutral
Formula: C8H14O8
SMILES:   O(C(=O)C(O)C(O)C(O)C(O)C(O)=O)CC
InChI:   InChI=1/C8H14O8/c1-2-16-8(15)6(12)4(10)3(9)5(11)7(13)14/h3-6,9-12H,2H2,1H3,(H,13,14)/t3-,4+,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=71.6427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.192 g/mol  logS: 0.4884  SlogP: -2.9223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520438  Sterimol/B1: 2.6854  Sterimol/B2: 3.05353  Sterimol/B3: 3.23408
  Sterimol/B4: 5.43541  Sterimol/L: 14.2378 
 
 Surface and Volume Properties
  Accessible surface: 426.499  Positive charged surface: 284.491  Negative charged surface: 142.008  Volume: 199
  Hydrophobic surface: 156.08  Hydrophilic surface: 270.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02486852
NCID-ZINC05700765