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PUBCHEM-ZINC02004532

 MMsINC code: MMs02845249
Type: Neutral
Formula: C10H14O
SMILES:   Oc1c(cccc1CC)CC
InChI:   InChI=1/C10H14O/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7,11H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -2.37431  SlogP: 2.51694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109053  Sterimol/B1: 2.17024  Sterimol/B2: 2.72535  Sterimol/B3: 3.43711
  Sterimol/B4: 5.73798  Sterimol/L: 11.1268 
 
 Surface and Volume Properties
  Accessible surface: 357.441  Positive charged surface: 237.077  Negative charged surface: 120.364  Volume: 169.75
  Hydrophobic surface: 285.075  Hydrophilic surface: 72.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.