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PUBCHEM-ZINC06714489

 MMsINC code: MMs03848160
Type: Tautomer
Formula: C13H15NO2
SMILES:   O1CC\C(=C/Nc2cc(cc(c2)C)C)\C1=O
InChI:   InChI=1/C13H15NO2/c1-9-5-10(2)7-12(6-9)14-8-11-3-4-16-13(11)15/h5-8,14H,3-4H2,1-2H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.85027  SlogP: 2.54614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193139  Sterimol/B1: 2.15456  Sterimol/B2: 2.65698  Sterimol/B3: 2.74451
  Sterimol/B4: 7.27759  Sterimol/L: 13.5129 
 
 Surface and Volume Properties
  Accessible surface: 454.373  Positive charged surface: 281.712  Negative charged surface: 172.661  Volume: 221.375
  Hydrophobic surface: 376.128  Hydrophilic surface: 78.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03848159
PUBCHEM-ZINC06714489