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PUBCHEM-ZINC05675830

 MMsINC code: MMs03344006
Type: Neutral
Formula: C8H10O4
SMILES:   OC(=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)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=7.26472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -1.05034  SlogP: 0.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197071  Sterimol/B1: 2.35924  Sterimol/B2: 4.21266  Sterimol/B3: 4.44448
  Sterimol/B4: 4.54558  Sterimol/L: 9.95779 
 
 Surface and Volume Properties
  Accessible surface: 345.384  Positive charged surface: 217.878  Negative charged surface: 127.506  Volume: 155.5
  Hydrophobic surface: 152.266  Hydrophilic surface: 193.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03344007
PUBCHEM-ZINC05675830