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NCID-ZINC01757852

 MMsINC code: MMs02365604
Type: Ionized
Formula: C6H5O6-3
SMILES:   O=C([O-])C(C(C(=O)[O-])C)C(=O)[O-]
InChI:   InChI=1/C6H8O6/c1-2(4(7)8)3(5(9)10)6(11)12/h2-3H,1H3,(H,7,8)(H,9,10)(H,11,12)/p-3/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=46.1534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.1 g/mol  logS: -0.19958  SlogP: -4.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269555  Sterimol/B1: 2.76181  Sterimol/B2: 3.09521  Sterimol/B3: 3.26063
  Sterimol/B4: 4.79443  Sterimol/L: 8.79603 
 
 Surface and Volume Properties
  Accessible surface: 308.672  Positive charged surface: 97.5218  Negative charged surface: 211.15  Volume: 133.375
  Hydrophobic surface: 65.1401  Hydrophilic surface: 243.5319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02365603
NCID-ZINC01757852