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PUBCHEM-ZINC05322767

 MMsINC code: MMs03239784
Type: Tautomer
Formula: C15H19NO3
SMILES:   O=C(\C=C(/O)\C(C)(C)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C15H19NO3/c1-10-5-7-11(8-6-10)16-14(19)12(17)9-13(18)15(2,3)4/h5-9,18H,1-4H3,(H,16,19)/b13-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -3.18481  SlogP: 2.99062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.034827  Sterimol/B1: 2.89338  Sterimol/B2: 3.44661  Sterimol/B3: 3.58087
  Sterimol/B4: 4.90914  Sterimol/L: 16.6843 
 
 Surface and Volume Properties
  Accessible surface: 523.141  Positive charged surface: 316.457  Negative charged surface: 206.684  Volume: 264.75
  Hydrophobic surface: 365.651  Hydrophilic surface: 157.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03239781
PUBCHEM-ZINC05322767