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PUBCHEM-ZINC06093289

 MMsINC code: MMs03539523
Type: Neutral
Formula: C8H8O2
SMILES:   O1CC1c1ccc(O)cc1
InChI:   InChI=1/C8H8O2/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8-9H,5H2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.15 g/mol  logS: -1.28797  SlogP: 1.559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0657585  Sterimol/B1: 2.44416  Sterimol/B2: 2.70469  Sterimol/B3: 3.12724
  Sterimol/B4: 4.90661  Sterimol/L: 10.7773 
 
 Surface and Volume Properties
  Accessible surface: 319.736  Positive charged surface: 182.38  Negative charged surface: 137.356  Volume: 136.125
  Hydrophobic surface: 246.913  Hydrophilic surface: 72.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.