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PUBCHEM-ZINC03870004

 MMsINC code: MMs03079148
Type: Neutral
Formula: C8H14O8
SMILES:   OC(C(O)C(O)CO)C(O)CC(=O)C(O)=O
InChI:   InChI=1/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=82.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.192 g/mol  logS: 1.21305  SlogP: -3.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644498  Sterimol/B1: 2.62605  Sterimol/B2: 3.16853  Sterimol/B3: 3.78162
  Sterimol/B4: 3.80861  Sterimol/L: 15.3936 
 
 Surface and Volume Properties
  Accessible surface: 421.647  Positive charged surface: 269.293  Negative charged surface: 152.354  Volume: 196.25
  Hydrophobic surface: 108.031  Hydrophilic surface: 313.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03079149
PUBCHEM-ZINC03870004