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PUBCHEM-ZINC03871009

 MMsINC code: MMs03080124
Type: Neutral
Formula: C6H10O7
SMILES:   OC(C(O)C(O)=O)CC(O)C(O)=O
InChI:   InChI=1/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/t2-,3+,4-/m1/s1

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Potential Energy
Epot(MMFF94)=38.4959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.139 g/mol  logS: 0.82363  SlogP: -2.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808679  Sterimol/B1: 2.75297  Sterimol/B2: 3.39737  Sterimol/B3: 3.56658
  Sterimol/B4: 3.81181  Sterimol/L: 11.4327 
 
 Surface and Volume Properties
  Accessible surface: 356.299  Positive charged surface: 214.442  Negative charged surface: 141.857  Volume: 152.75
  Hydrophobic surface: 66.2092  Hydrophilic surface: 290.0898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs03080125
PUBCHEM-ZINC03871009