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PUBCHEM-ZINC05131837

 MMsINC code: MMs03206738
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-/m0/s1

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Potential Energy
Epot(MMFF94)=60.6122 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: 0.0832688  Sterimol/B1: 2.83534  Sterimol/B2: 2.98807  Sterimol/B3: 3.35725
  Sterimol/B4: 3.94005  Sterimol/L: 13.3202 
 
 Surface and Volume Properties
  Accessible surface: 381.348  Positive charged surface: 217.555  Negative charged surface: 163.793  Volume: 170.875
  Hydrophobic surface: 70.5313  Hydrophilic surface: 310.8167
 
 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


MMs03206739
PUBCHEM-ZINC05131837