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NCID-ZINC01768119

 MMsINC code: MMs02370439
Type: Neutral
Formula: C7H10O6
SMILES:   OC(=O)C(CC(C(O)=O)C)C(O)=O
InChI:   InChI=1/C7H10O6/c1-3(5(8)9)2-4(6(10)11)7(12)13/h3-4H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.633102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: 0.38  SlogP: -0.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198051  Sterimol/B1: 1.97331  Sterimol/B2: 3.88827  Sterimol/B3: 3.96277
  Sterimol/B4: 4.66593  Sterimol/L: 11.3205 
 
 Surface and Volume Properties
  Accessible surface: 358.376  Positive charged surface: 212.823  Negative charged surface: 145.552  Volume: 155.75
  Hydrophobic surface: 80.5436  Hydrophilic surface: 277.8324
 
 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


MMs02370440
NCID-ZINC01768119