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ALFAAESAR-ZINC00404370

 MMsINC code: MMs00021032
Type: Neutral
Formula: C11H14O2
SMILES:   O(C)c1cc(ccc1OC)\C=C\C
InChI:   InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.91273  SlogP: 2.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214652  Sterimol/B1: 2.37531  Sterimol/B2: 2.37536  Sterimol/B3: 3.58006
  Sterimol/B4: 5.8945  Sterimol/L: 12.87 
 
 Surface and Volume Properties
  Accessible surface: 411.766  Positive charged surface: 303.058  Negative charged surface: 108.708  Volume: 191.25
  Hydrophobic surface: 378.524  Hydrophilic surface: 33.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00021033
ALFAAESAR-ZINC00404370