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PUBCHEM-ZINC05675830

 MMsINC code: MMs03344007
Type: Ionized
Formula: C8H8O4-2
SMILES:   O=C([O-])C=1C(CCC=1C(=O)[O-])C
InChI:   InChI=1/C8H10O4/c1-4-2-3-5(7(9)10)6(4)8(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=36.5431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.148 g/mol  logS: -1.57124  SlogP: -1.7873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262943  Sterimol/B1: 2.4174  Sterimol/B2: 3.94251  Sterimol/B3: 4.0812
  Sterimol/B4: 4.30123  Sterimol/L: 9.57942 
 
 Surface and Volume Properties
  Accessible surface: 332.907  Positive charged surface: 161.164  Negative charged surface: 171.743  Volume: 150
  Hydrophobic surface: 147.379  Hydrophilic surface: 185.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03344006
PUBCHEM-ZINC05675830