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NCID-ZINC01606248

 MMsINC code: MMs02258265
Type: Ionized
Formula: C7H8O4-2
SMILES:   O=C([O-])C\C(=C(/C(=O)[O-])\C)\C
InChI:   InChI=1/C7H10O4/c1-4(3-6(8)9)5(2)7(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)/p-2/b5-4+

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Potential Energy
Epot(MMFF94)=37.7074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.83821  SlogP: -1.7873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181535  Sterimol/B1: 2.17759  Sterimol/B2: 2.81148  Sterimol/B3: 3.38774
  Sterimol/B4: 5.48619  Sterimol/L: 9.90122 
 
 Surface and Volume Properties
  Accessible surface: 328.745  Positive charged surface: 143.271  Negative charged surface: 185.475  Volume: 141.75
  Hydrophobic surface: 159.026  Hydrophilic surface: 169.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02258264
NCID-ZINC01606248