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PUBCHEM-ZINC05283826

 MMsINC code: MMs03232019
Type: Neutral
Formula: C16H18O2
SMILES:   OC(C#Cc1cc(ccc1)C#CC(O)(C)C)(C)C
InChI:   InChI=1/C16H18O2/c1-15(2,17)10-8-13-6-5-7-14(12-13)9-11-16(3,4)18/h5-7,12,17-18H,1-4H3

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Potential Energy
Epot(MMFF94)=30.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.318 g/mol  logS: -4.09224  SlogP: 1.93142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382989  Sterimol/B1: 2.02664  Sterimol/B2: 3.06465  Sterimol/B3: 3.59136
  Sterimol/B4: 8.17967  Sterimol/L: 16.0769 
 
 Surface and Volume Properties
  Accessible surface: 552.399  Positive charged surface: 336.628  Negative charged surface: 215.771  Volume: 263.75
  Hydrophobic surface: 381.039  Hydrophilic surface: 171.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.