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PUBCHEM-ZINC05385178

 MMsINC code: MMs03254395
Type: Tautomer
Formula: C18H21NO3
SMILES:   OC=1CC(CC(=O)C=1C(=O)C\C=N\Cc1ccccc1)(C)C
InChI:   InChI=1/C18H21NO3/c1-18(2)10-15(21)17(16(22)11-18)14(20)8-9-19-12-13-6-4-3-5-7-13/h3-7,9,21H,8,10-12H2,1-2H3/b19-9+

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Potential Energy
Epot(MMFF94)=65.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -3.36476  SlogP: 3.6842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.063021  Sterimol/B1: 2.78527  Sterimol/B2: 3.7223  Sterimol/B3: 4.11005
  Sterimol/B4: 4.87152  Sterimol/L: 16.4702 
 
 Surface and Volume Properties
  Accessible surface: 569.711  Positive charged surface: 346.708  Negative charged surface: 223.003  Volume: 299.875
  Hydrophobic surface: 418.949  Hydrophilic surface: 150.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03254393
PUBCHEM-ZINC05385178