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ALFAAESAR-ZINC02168572

 MMsINC code: MMs00022754
Type: Neutral
Formula: C12H14O
SMILES:   OC(C(C)C)C#Cc1ccccc1
InChI:   InChI=1/C12H14O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10,12-13H,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=23.4278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.243 g/mol  logS: -2.81489  SlogP: 2.05501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479387  Sterimol/B1: 2.37327  Sterimol/B2: 2.50247  Sterimol/B3: 3.64271
  Sterimol/B4: 5.25855  Sterimol/L: 13.5807 
 
 Surface and Volume Properties
  Accessible surface: 418.965  Positive charged surface: 246.892  Negative charged surface: 172.072  Volume: 196.25
  Hydrophobic surface: 323.338  Hydrophilic surface: 95.627
 
 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.