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NCID-ZINC01642213

 MMsINC code: MMs02284107
Type: Neutral
Formula: C7H6O8
SMILES:   OC(=O)C1(CC1(C(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C7H6O8/c8-2(9)6(3(10)11)1-7(6,4(12)13)5(14)15/h1H2,(H,8,9)(H,10,11)(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=-21.4076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.117 g/mol  logS: 0.81341  SlogP: -1.2987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309348  Sterimol/B1: 2.03816  Sterimol/B2: 3.98109  Sterimol/B3: 3.98374
  Sterimol/B4: 4.79619  Sterimol/L: 8.3587 
 
 Surface and Volume Properties
  Accessible surface: 360.925  Positive charged surface: 180.988  Negative charged surface: 179.663  Volume: 159.25
  Hydrophobic surface: 25.6169  Hydrophilic surface: 335.3081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02284108
NCID-ZINC01642213