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PUBCHEM-ZINC01530215

 MMsINC code: MMs02813251
Type: Ionized
Formula: C7H5O7-3
SMILES:   O=C(C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.11 g/mol  logS: -0.53093  SlogP: -4.7984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154851  Sterimol/B1: 2.94744  Sterimol/B2: 3.03385  Sterimol/B3: 3.7967
  Sterimol/B4: 4.51473  Sterimol/L: 11.9492 
 
 Surface and Volume Properties
  Accessible surface: 356.429  Positive charged surface: 119.276  Negative charged surface: 237.153  Volume: 152.375
  Hydrophobic surface: 59.4819  Hydrophilic surface: 296.9471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 6  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02813250
PUBCHEM-ZINC01530215