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NCID-ZINC01766482

 MMsINC code: MMs02369890
Type: Neutral
Formula: C6H12O4
SMILES:   OC(C(O)CC)(C(O)=O)C
InChI:   InChI=1/C6H12O4/c1-3-4(7)6(2,10)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=42.8042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: -0.03749  SlogP: -0.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236872  Sterimol/B1: 2.65249  Sterimol/B2: 3.36697  Sterimol/B3: 3.56162
  Sterimol/B4: 3.93457  Sterimol/L: 10.5058 
 
 Surface and Volume Properties
  Accessible surface: 321.578  Positive charged surface: 207.968  Negative charged surface: 113.61  Volume: 138.625
  Hydrophobic surface: 131.35  Hydrophilic surface: 190.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02369891
NCID-ZINC01766482