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NCID-ZINC01705075

 MMsINC code: MMs02333708
Type: Ionized
Formula: C8H8O4-2
SMILES:   O=C([O-])\C(=C/C=C(/C(=O)[O-])\C)\C
InChI:   InChI=1/C8H10O4/c1-5(7(9)10)3-4-6(2)8(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/b5-3-,6-4-

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Potential Energy
Epot(MMFF94)=24.5145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.148 g/mol  logS: -1.14866  SlogP: -1.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557115  Sterimol/B1: 2.72009  Sterimol/B2: 2.89767  Sterimol/B3: 3.27676
  Sterimol/B4: 4.92576  Sterimol/L: 10.4332 
 
 Surface and Volume Properties
  Accessible surface: 365.562  Positive charged surface: 153.581  Negative charged surface: 211.981  Volume: 155
  Hydrophobic surface: 193.697  Hydrophilic surface: 171.865
 
 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:


MMs02333707
NCID-ZINC01705075