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ACROSORGANICS-ZINC00157401

 MMsINC code: MMs00005650
Type: Neutral
Formula: C6H6O2
SMILES:   o1cccc1C(=O)C
InChI:   InChI=1/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.112 g/mol  logS: -1.44872  SlogP: 1.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026199  Sterimol/B1: 2.37505  Sterimol/B2: 2.37506  Sterimol/B3: 3.07086
  Sterimol/B4: 3.98286  Sterimol/L: 9.65496 
 
 Surface and Volume Properties
  Accessible surface: 279.254  Positive charged surface: 142.237  Negative charged surface: 137.017  Volume: 108.25
  Hydrophobic surface: 230.63  Hydrophilic surface: 48.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.