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NCID-ZINC01555565

 MMsINC code: MMs02219238
Type: Neutral
Formula: C11H16O
SMILES:   OC(C(C)C)(C)c1ccccc1
InChI:   InChI=1/C11H16O/c1-9(2)11(3,12)10-7-5-4-6-8-10/h4-9,12H,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -2.21386  SlogP: 2.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272181  Sterimol/B1: 3.34695  Sterimol/B2: 3.61423  Sterimol/B3: 3.80531
  Sterimol/B4: 3.98276  Sterimol/L: 11.0778 
 
 Surface and Volume Properties
  Accessible surface: 363.824  Positive charged surface: 228.63  Negative charged surface: 135.194  Volume: 186.375
  Hydrophobic surface: 287.865  Hydrophilic surface: 75.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.