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PUBCHEM-ZINC05909757

 MMsINC code: MMs03440597
Type: Neutral
Formula: C16H23NO
SMILES:   O=C(NC(C)C)\C=C\c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H23NO/c1-12(2)17-15(18)11-8-13-6-9-14(10-7-13)16(3,4)5/h6-12H,1-5H3,(H,17,18)/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -4.71083  SlogP: 3.5219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396124  Sterimol/B1: 2.61677  Sterimol/B2: 2.86262  Sterimol/B3: 4.34581
  Sterimol/B4: 5.48258  Sterimol/L: 16.8868 
 
 Surface and Volume Properties
  Accessible surface: 531.577  Positive charged surface: 338.127  Negative charged surface: 193.45  Volume: 276.125
  Hydrophobic surface: 392.86  Hydrophilic surface: 138.717
 
 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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Ions/Tautomers related molecules: no related molecules available.