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NCID-ZINC01766481

 MMsINC code: MMs02369888
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+/m0/s1

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Potential Energy
Epot(MMFF94)=37.6553 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: 0.193454  Sterimol/B1: 3.08818  Sterimol/B2: 3.41161  Sterimol/B3: 3.67992
  Sterimol/B4: 3.80063  Sterimol/L: 10.4987 
 
 Surface and Volume Properties
  Accessible surface: 321.194  Positive charged surface: 204.906  Negative charged surface: 116.287  Volume: 139.875
  Hydrophobic surface: 134.451  Hydrophilic surface: 186.743
 
 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


MMs02369889
NCID-ZINC01766481