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ACROSORGANICS-ZINC00901249

 MMsINC code: MMs00008264
Type: Neutral
Formula: C8H8O
SMILES:   O1CC1c1ccccc1
InChI:   InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.151 g/mol  logS: -1.64992  SlogP: 1.8534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0809047  Sterimol/B1: 2.87809  Sterimol/B2: 2.95596  Sterimol/B3: 3.60267
  Sterimol/B4: 3.76252  Sterimol/L: 10.1162 
 
 Surface and Volume Properties
  Accessible surface: 307.587  Positive charged surface: 165.824  Negative charged surface: 141.763  Volume: 128.875
  Hydrophobic surface: 286.813  Hydrophilic surface: 20.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.