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ALFAAESAR-ZINC03832712

 MMsINC code: MMs00024318
Type: Tautomer
Formula: C13H16O2
SMILES:   O=C(\C=C(/O)\C(C)(C)C)c1ccccc1
InChI:   InChI=1/C13H16O2/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-9,15H,1-3H3/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -2.48236  SlogP: 3.3573  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0742878  Sterimol/B1: 2.19865  Sterimol/B2: 2.70613  Sterimol/B3: 4.8078
  Sterimol/B4: 5.41204  Sterimol/L: 13.1569 
 
 Surface and Volume Properties
  Accessible surface: 423.179  Positive charged surface: 252.454  Negative charged surface: 170.725  Volume: 213
  Hydrophobic surface: 329.21  Hydrophilic surface: 93.969
 
 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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Parent related molecule:


MMs00024314
ALFAAESAR-ZINC03832712