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ASINEX-ZINC05002501

 MMsINC code: MMs00431863
Type: Neutral
Formula: C8H12O6
SMILES:   OC(=O)CC(CC(O)=O)(CC(O)=O)C
InChI:   InChI=1/C8H12O6/c1-8(2-5(9)10,3-6(11)12)4-7(13)14/h2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=45.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.178 g/mol  logS: 0.18463  SlogP: 0.4168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258002  Sterimol/B1: 2.2472  Sterimol/B2: 2.33961  Sterimol/B3: 3.85902
  Sterimol/B4: 7.05466  Sterimol/L: 11.5297 
 
 Surface and Volume Properties
  Accessible surface: 364.414  Positive charged surface: 219.74  Negative charged surface: 144.674  Volume: 170.625
  Hydrophobic surface: 108.955  Hydrophilic surface: 255.459
 
 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


MMs00431864
ASINEX-ZINC05002501