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PUBCHEM-ZINC03757235

 MMsINC code: MMs03071780
Type: Neutral
Formula: C16H19NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(C)C)C(C)C
InChI:   InChI=1/C16H19NO2/c1-9(2)11-5-6-14-12(7-11)13(16(18)19)8-15(17-14)10(3)4/h5-10H,1-4H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -4.16411  SlogP: 4.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722976  Sterimol/B1: 2.39879  Sterimol/B2: 4.09401  Sterimol/B3: 4.82652
  Sterimol/B4: 6.25975  Sterimol/L: 14.3896 
 
 Surface and Volume Properties
  Accessible surface: 503.144  Positive charged surface: 328.71  Negative charged surface: 169.149  Volume: 262.625
  Hydrophobic surface: 319.534  Hydrophilic surface: 183.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs03071781
PUBCHEM-ZINC03757235