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PUBCHEM-ZINC05131968

 MMsINC code: MMs03206902
Type: Neutral
Formula: C7H10O8
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)/t2-,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=55.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.149 g/mol  logS: 0.81213  SlogP: -2.8025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083578  Sterimol/B1: 2.57377  Sterimol/B2: 2.99555  Sterimol/B3: 3.77471
  Sterimol/B4: 4.05471  Sterimol/L: 13.3323 
 
 Surface and Volume Properties
  Accessible surface: 387.31  Positive charged surface: 221.018  Negative charged surface: 166.291  Volume: 170.875
  Hydrophobic surface: 60.9138  Hydrophilic surface: 326.3962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03206903
PUBCHEM-ZINC05131968