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NCID-ZINC01632965

 MMsINC code: MMs02277412
Type: Neutral
Formula: C8H8O6
SMILES:   O=C1CCC(=O)C(C(O)=O)C1C(O)=O
InChI:   InChI=1/C8H8O6/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h5-6H,1-2H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.62868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.146 g/mol  logS: 0.32944  SlogP: -0.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376146  Sterimol/B1: 2.32022  Sterimol/B2: 3.72241  Sterimol/B3: 4.64102
  Sterimol/B4: 4.92829  Sterimol/L: 10.3022 
 
 Surface and Volume Properties
  Accessible surface: 346.039  Positive charged surface: 184.031  Negative charged surface: 162.008  Volume: 157
  Hydrophobic surface: 112.835  Hydrophilic surface: 233.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02277413
NCID-ZINC01632965