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ENAMINE-ZINC06293976

 MMsINC code: MMs01660621
Type: Tautomer
Formula: C18H25FO2
SMILES:   Fc1ccc(cc1)C\C(=C(/O)\C(C)(C)C)\C(=O)C(C)(C)C
InChI:   InChI=1/C18H25FO2/c1-17(2,3)15(20)14(16(21)18(4,5)6)11-12-7-9-13(19)10-8-12/h7-10,20H,11H2,1-6H3/b15-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=249.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.394 g/mol  logS: -3.46107  SlogP: 4.84157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184659  Sterimol/B1: 2.07156  Sterimol/B2: 3.90217  Sterimol/B3: 5.01234
  Sterimol/B4: 7.7279  Sterimol/L: 11.9593 
 
 Surface and Volume Properties
  Accessible surface: 492.796  Positive charged surface: 289.019  Negative charged surface: 203.776  Volume: 295.75
  Hydrophobic surface: 364.527  Hydrophilic surface: 128.269
 
 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:


MMs01660619
ENAMINE-ZINC06293976