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ACROSORGANICS-ZINC00395660

 MMsINC code: MMs00007488
Type: Neutral
Formula: C6H6O3
SMILES:   O1C(=CC(O)=CC1=O)C
InChI:   InChI=1/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.111 g/mol  logS: -1.22639  SlogP: 0.8889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264955  Sterimol/B1: 2.09825  Sterimol/B2: 2.51209  Sterimol/B3: 3.49084
  Sterimol/B4: 4.6008  Sterimol/L: 8.77413 
 
 Surface and Volume Properties
  Accessible surface: 287.026  Positive charged surface: 151.982  Negative charged surface: 135.044  Volume: 113.5
  Hydrophobic surface: 172.593  Hydrophilic surface: 114.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.