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NCID-ZINC01672589

 MMsINC code: MMs02308618
Type: Neutral
Formula: C8H4O9
SMILES:   o1c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O
InChI:   InChI=1/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=12.1523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.111 g/mol  logS: -1.16697  SlogP: 0.0724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606339  Sterimol/B1: 2.86466  Sterimol/B2: 2.95577  Sterimol/B3: 3.78686
  Sterimol/B4: 4.94931  Sterimol/L: 10.3278 
 
 Surface and Volume Properties
  Accessible surface: 393.19  Positive charged surface: 192.662  Negative charged surface: 200.528  Volume: 170.125
  Hydrophobic surface: 24.4164  Hydrophilic surface: 368.7736
 
 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


MMs02308619
NCID-ZINC01672589