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NCID-ZINC04536695

 MMsINC code: MMs02390444
Type: Ionized
Formula: C8H10O4-2
SMILES:   O=C([O-])/C(=C\C(=O)[O-])/CCCC
InChI:   InChI=1/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/p-2/b6-5+

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Potential Energy
Epot(MMFF94)=23.8413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -2.17155  SlogP: -1.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110897  Sterimol/B1: 2.30898  Sterimol/B2: 3.60112  Sterimol/B3: 4.07069
  Sterimol/B4: 4.84893  Sterimol/L: 11.243 
 
 Surface and Volume Properties
  Accessible surface: 364.626  Positive charged surface: 187.76  Negative charged surface: 176.865  Volume: 158.875
  Hydrophobic surface: 159.632  Hydrophilic surface: 204.994
 
 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:


MMs02390443
NCID-ZINC04536695