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ACROSORGANICS-ZINC00152320

 MMsINC code: MMs00004598
Type: Neutral
Formula: C6H6O3
SMILES:   o1ccc(C(O)=O)c1C
InChI:   InChI=1/C6H6O3/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)

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Potential Energy
Epot(MMFF94)=8.50055 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: 0.0362614  Sterimol/B1: 2.0979  Sterimol/B2: 2.44338  Sterimol/B3: 2.51192
  Sterimol/B4: 6.0559  Sterimol/L: 8.79933 
 
 Surface and Volume Properties
  Accessible surface: 290.675  Positive charged surface: 146.593  Negative charged surface: 144.082  Volume: 114.75
  Hydrophobic surface: 186.729  Hydrophilic surface: 103.946
 
 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


MMs00004599
ACROSORGANICS-ZINC00152320