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PUBCHEM-ZINC05355776

 MMsINC code: MMs03246914
Type: Neutral
Formula: C8H12O
SMILES:   o1cc(cc1)C(C)(C)C
InChI:   InChI=1/C8H12O/c1-8(2,3)7-4-5-9-6-7/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -2.68966  SlogP: 2.5771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301744  Sterimol/B1: 2.37661  Sterimol/B2: 2.49711  Sterimol/B3: 4.68566
  Sterimol/B4: 4.8726  Sterimol/L: 9.43971 
 
 Surface and Volume Properties
  Accessible surface: 314.664  Positive charged surface: 177.316  Negative charged surface: 137.347  Volume: 140.375
  Hydrophobic surface: 248.392  Hydrophilic surface: 66.272
 
 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.