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NCID-ZINC04521297

 MMsINC code: MMs02388938
Type: Ionized
Formula: C7H13O8-
SMILES:   OC(C(O)C(O)C(=O)[O-])C(O)C(O)CO
InChI:   InChI=1/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/t2-,3+,4-,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=39.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.173 g/mol  logS: 1.36841  SlogP: -5.4669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814432  Sterimol/B1: 3.06219  Sterimol/B2: 3.14191  Sterimol/B3: 3.1807
  Sterimol/B4: 4.04025  Sterimol/L: 13.0228 
 
 Surface and Volume Properties
  Accessible surface: 377.558  Positive charged surface: 228.811  Negative charged surface: 148.747  Volume: 176.5
  Hydrophobic surface: 121.898  Hydrophilic surface: 255.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs02388937
NCID-ZINC04521297