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PUBCHEM-ZINC05131968

 MMsINC code: MMs03206903
Type: Ionized
Formula: C7H8O8-2
SMILES:   OC(C(O)CC(=O)C(=O)[O-])C(O)C(=O)[O-]
InChI:   InChI=1/C7H10O8/c8-2(1-3(9)6(12)13)4(10)5(11)7(14)15/h2,4-5,8,10-11H,1H2,(H,12,13)(H,14,15)/p-2/t2-,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=56.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.133 g/mol  logS: 0.29123  SlogP: -5.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913075  Sterimol/B1: 2.6765  Sterimol/B2: 2.78793  Sterimol/B3: 3.20105
  Sterimol/B4: 3.8598  Sterimol/L: 13.068 
 
 Surface and Volume Properties
  Accessible surface: 369.452  Positive charged surface: 166.477  Negative charged surface: 202.975  Volume: 164.5
  Hydrophobic surface: 72.9502  Hydrophilic surface: 296.5018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03206902
PUBCHEM-ZINC05131968