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NCID-ZINC05338827

 MMsINC code: MMs02452037
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C(=O)/C(=C\c1ccccc1)/CNC(C)(C)C)C
InChI:   InChI=1/C15H21NO2/c1-15(2,3)16-11-13(14(17)18-4)10-12-8-6-5-7-9-12/h5-10,16H,11H2,1-4H3/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -3.03059  SlogP: 2.6311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113142  Sterimol/B1: 2.78252  Sterimol/B2: 3.2461  Sterimol/B3: 4.00453
  Sterimol/B4: 7.48057  Sterimol/L: 13.3174 
 
 Surface and Volume Properties
  Accessible surface: 482.655  Positive charged surface: 323.022  Negative charged surface: 159.633  Volume: 263.375
  Hydrophobic surface: 388.441  Hydrophilic surface: 94.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02452038
NCID-ZINC05338827