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PUBCHEM-ZINC05998141

 MMsINC code: MMs03482160
Type: Ionized
Formula: C7H11O7-
SMILES:   O(C(C(O)C(O)C=O)C(O)C(=O)[O-])C
InChI:   InChI=1/C7H12O7/c1-14-6(5(11)7(12)13)4(10)3(9)2-8/h2-6,9-11H,1H3,(H,12,13)/p-1/t3-,4+,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=55.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.158 g/mol  logS: 0.5856  SlogP: -3.9671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158453  Sterimol/B1: 2.40677  Sterimol/B2: 2.84327  Sterimol/B3: 3.73348
  Sterimol/B4: 6.39391  Sterimol/L: 11.4884 
 
 Surface and Volume Properties
  Accessible surface: 364.03  Positive charged surface: 220.905  Negative charged surface: 143.125  Volume: 170.5
  Hydrophobic surface: 135.685  Hydrophilic surface: 228.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs03482159
PUBCHEM-ZINC05998141