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NCID-ZINC04403706

 MMsINC code: MMs02384864
Type: Neutral
Formula: C8H16O9
SMILES:   OC(C(O)C(O)C(O)CO)C(O)C(O)C(O)=O
InChI:   InChI=1/C8H16O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h2-7,9-15H,1H2,(H,16,17)/t2-,3-,4-,5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=111.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.207 g/mol  logS: 1.8314  SlogP: -4.7713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544699  Sterimol/B1: 2.83995  Sterimol/B2: 3.17939  Sterimol/B3: 3.3954
  Sterimol/B4: 3.65419  Sterimol/L: 14.5367 
 
 Surface and Volume Properties
  Accessible surface: 426.049  Positive charged surface: 290.647  Negative charged surface: 135.403  Volume: 208.625
  Hydrophobic surface: 111.009  Hydrophilic surface: 315.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02384865
NCID-ZINC04403706