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ACROSORGANICS-ZINC02149361

 MMsINC code: MMs00012947
Type: Ionized
Formula: C8H9O4-
SMILES:   O1C(CC(=O)C=C1C(=O)[O-])(C)C
InChI:   InChI=1/C8H10O4/c1-8(2)4-5(9)3-6(12-8)7(10)11/h3H,4H2,1-2H3,(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=28.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.156 g/mol  logS: -1.45559  SlogP: -0.6118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.272461  Sterimol/B1: 2.05119  Sterimol/B2: 4.05065  Sterimol/B3: 4.79966
  Sterimol/B4: 5.1003  Sterimol/L: 10.1858 
 
 Surface and Volume Properties
  Accessible surface: 339.186  Positive charged surface: 174.097  Negative charged surface: 165.088  Volume: 151.625
  Hydrophobic surface: 164.277  Hydrophilic surface: 174.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00012946
ACROSORGANICS-ZINC02149361