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NCID-ZINC01608597

 MMsINC code: MMs02260024
Type: Neutral
Formula: C7H10O6
SMILES:   OC(=O)CC(CC(O)=O)CC(O)=O
InChI:   InChI=1/C7H10O6/c8-5(9)1-4(2-6(10)11)3-7(12)13/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=2.37683 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: 0.149073  Sterimol/B1: 2.57128  Sterimol/B2: 3.23958  Sterimol/B3: 4.90922
  Sterimol/B4: 5.34436  Sterimol/L: 10.1413 
 
 Surface and Volume Properties
  Accessible surface: 358.147  Positive charged surface: 213.171  Negative charged surface: 144.977  Volume: 155.75
  Hydrophobic surface: 88.3844  Hydrophilic surface: 269.7626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02260025
NCID-ZINC01608597