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ACROSORGANICS-ZINC02560477

 MMsINC code: MMs00014335
Type: Neutral
Formula: C6H6O3
SMILES:   o1ccc(C)c1C(O)=O
InChI:   InChI=1/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.111 g/mol  logS: -1.26632  SlogP: 1.28622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314551  Sterimol/B1: 1.969  Sterimol/B2: 2.09996  Sterimol/B3: 2.51177
  Sterimol/B4: 5.96584  Sterimol/L: 9.33551 
 
 Surface and Volume Properties
  Accessible surface: 290.616  Positive charged surface: 155.498  Negative charged surface: 135.119  Volume: 113.75
  Hydrophobic surface: 183.328  Hydrophilic surface: 107.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00014336
ACROSORGANICS-ZINC02560477