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ACROSORGANICS-ZINC01591814

 MMsINC code: MMs00009674
Type: Neutral
Formula: C8H6O
SMILES:   o1c2c(cccc2)cc1
InChI:   InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.135 g/mol  logS: -2.83021  SlogP: 2.4328  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.05372e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 3.08161
  Sterimol/B4: 4.78525  Sterimol/L: 9.58944 
 
 Surface and Volume Properties
  Accessible surface: 290.226  Positive charged surface: 139.543  Negative charged surface: 144.839  Volume: 121
  Hydrophobic surface: 277.734  Hydrophilic surface: 12.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.