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PUBCHEM-ZINC05167707

 MMsINC code: MMs03219889
Type: Neutral
Formula: C13H14O
SMILES:   Oc1ccc(cc1)C(C#CC=C)(C)C
InChI:   InChI=1/C13H14O/c1-4-5-10-13(2,3)11-6-8-12(14)9-7-11/h4,6-9,14H,1H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.254 g/mol  logS: -4.45322  SlogP: 2.85921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194333  Sterimol/B1: 2.10934  Sterimol/B2: 2.5206  Sterimol/B3: 4.51235
  Sterimol/B4: 6.57277  Sterimol/L: 12.3291 
 
 Surface and Volume Properties
  Accessible surface: 431.138  Positive charged surface: 244.828  Negative charged surface: 186.31  Volume: 207.375
  Hydrophobic surface: 305.758  Hydrophilic surface: 125.38
 
 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.