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ACROSORGANICS-ZINC01854717

 MMsINC code: MMs00012156
Type: Ionized
Formula: C8H9O4-
SMILES:   O(\C(=C\C(=O)[O-])\C(=O)C(C)=C)C
InChI:   InChI=1/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/p-1/b6-4-

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Potential Energy
Epot(MMFF94)=33.7481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.156 g/mol  logS: -1.28359  SlogP: -0.5882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243343  Sterimol/B1: 1.969  Sterimol/B2: 3.31851  Sterimol/B3: 4.62076
  Sterimol/B4: 4.96725  Sterimol/L: 10.8424 
 
 Surface and Volume Properties
  Accessible surface: 355.997  Positive charged surface: 193.905  Negative charged surface: 162.092  Volume: 159.5
  Hydrophobic surface: 187.142  Hydrophilic surface: 168.855
 
 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:


MMs00012155
ACROSORGANICS-ZINC01854717