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CHEMBLOCK-ZINC04789045

 MMsINC code: MMs00580612
Type: Neutral
Formula: C16H19NO2
SMILES:   O(CC)C(=O)/C(=C\c1ccc(cc1)C(C)(C)C)/C#N
InChI:   InChI=1/C16H19NO2/c1-5-19-15(18)13(11-17)10-12-6-8-14(9-7-12)16(2,3)4/h6-10H,5H2,1-4H3/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -5.00618  SlogP: 3.45418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394104  Sterimol/B1: 2.95121  Sterimol/B2: 3.22009  Sterimol/B3: 3.79633
  Sterimol/B4: 5.23735  Sterimol/L: 17.092 
 
 Surface and Volume Properties
  Accessible surface: 529.236  Positive charged surface: 330.19  Negative charged surface: 199.046  Volume: 271.125
  Hydrophobic surface: 356.525  Hydrophilic surface: 172.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.