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CHEMDIV-ZINC00058026

 MMsINC code: MMs00830202
Type: Neutral
Formula: C10H6O5
SMILES:   O1c2cc(O)ccc2C=C(C(O)=O)C1=O
InChI:   InChI=1/C10H6O5/c11-6-2-1-5-3-7(9(12)13)10(14)15-8(5)4-6/h1-4,11H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.153 g/mol  logS: -2.41448  SlogP: 0.7792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00935307  Sterimol/B1: 2.34332  Sterimol/B2: 2.37331  Sterimol/B3: 2.53736
  Sterimol/B4: 5.48576  Sterimol/L: 12.6404 
 
 Surface and Volume Properties
  Accessible surface: 369.211  Positive charged surface: 195.994  Negative charged surface: 173.218  Volume: 169.25
  Hydrophobic surface: 165.857  Hydrophilic surface: 203.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00830203
CHEMDIV-ZINC00058026