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ACROSORGANICS-ZINC00002028

 MMsINC code: MMs00002675
Type: Neutral
Formula: C6H6O2
SMILES:   Oc1cc(O)ccc1
InChI:   InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.112 g/mol  logS: -0.66098  SlogP: 1.0978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278819  Sterimol/B1: 2.097  Sterimol/B2: 2.32903  Sterimol/B3: 2.56061
  Sterimol/B4: 5.32358  Sterimol/L: 8.31411 
 
 Surface and Volume Properties
  Accessible surface: 277.411  Positive charged surface: 162.125  Negative charged surface: 115.286  Volume: 104.625
  Hydrophobic surface: 173.533  Hydrophilic surface: 103.878
 
 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: no related molecules available.