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CHEMSTAR-ZINC01586744

 MMsINC code: MMs01078883
Type: Neutral
Formula: C7H10O6
SMILES:   OC(=O)C(CCC(O)=O)CC(O)=O
InChI:   InChI=1/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=6.36984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: 0.69985  SlogP: 0.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708966  Sterimol/B1: 2.64449  Sterimol/B2: 2.85046  Sterimol/B3: 3.18736
  Sterimol/B4: 4.83261  Sterimol/L: 12.7882 
 
 Surface and Volume Properties
  Accessible surface: 363.406  Positive charged surface: 230.304  Negative charged surface: 133.102  Volume: 158
  Hydrophobic surface: 104.919  Hydrophilic surface: 258.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01078884
CHEMSTAR-ZINC01586744