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PUBCHEM-ZINC06068812

 MMsINC code: MMs03521707
Type: Neutral
Formula: C12H18O
SMILES:   Oc1ccc(C(C)(C)C)c(C)c1C
InChI:   InChI=1/C12H18O/c1-8-9(2)11(13)7-6-10(8)12(3,4)5/h6-7,13H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.6769  SlogP: 3.30654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145086  Sterimol/B1: 2.02639  Sterimol/B2: 3.55829  Sterimol/B3: 3.64261
  Sterimol/B4: 6.67181  Sterimol/L: 10.6162 
 
 Surface and Volume Properties
  Accessible surface: 383.958  Positive charged surface: 251.324  Negative charged surface: 132.634  Volume: 198.125
  Hydrophobic surface: 290.815  Hydrophilic surface: 93.143
 
 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.