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PUBCHEM-ZINC05843274

 MMsINC code: MMs03411996
Type: Neutral
Formula: C17H25NO
SMILES:   O=C(NCC(C)C)\C=C\c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H25NO/c1-13(2)12-18-16(19)11-8-14-6-9-15(10-7-14)17(3,4)5/h6-11,13H,12H2,1-5H3,(H,18,19)/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.393 g/mol  logS: -4.78716  SlogP: 3.7695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295781  Sterimol/B1: 3.17141  Sterimol/B2: 3.86861  Sterimol/B3: 4.02793
  Sterimol/B4: 4.44076  Sterimol/L: 18.0517 
 
 Surface and Volume Properties
  Accessible surface: 552.9  Positive charged surface: 362.034  Negative charged surface: 190.866  Volume: 290.875
  Hydrophobic surface: 418.095  Hydrophilic surface: 134.805
 
 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.