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PUBCHEM-ZINC05131981

 MMsINC code: MMs03206922
Type: Ionized
Formula: C6H11O9S-
SMILES:   S(OC(C(O)C(O)CO)C(O)C=O)(=O)(=O)[O-]
InChI:   InChI=1/C6H12O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H,12,13,14)/p-1/t3-,4+,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=8.70301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.211 g/mol  logS: 0.84044  SlogP: -3.8943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163302  Sterimol/B1: 2.85732  Sterimol/B2: 2.86601  Sterimol/B3: 3.47779
  Sterimol/B4: 5.66921  Sterimol/L: 11.962 
 
 Surface and Volume Properties
  Accessible surface: 391.079  Positive charged surface: 192.247  Negative charged surface: 198.831  Volume: 184.5
  Hydrophobic surface: 106.667  Hydrophilic surface: 284.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 3  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: 0
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Parent related molecule:


MMs03206921
PUBCHEM-ZINC05131981