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ASINEX-ZINC05008139

 MMsINC code: MMs00435254
Type: Neutral
Formula: C16H23NO2
SMILES:   O(C(=O)C)C1(CCN(CC1CC)C)c1ccccc1
InChI:   InChI=1/C16H23NO2/c1-4-14-12-17(3)11-10-16(14,19-13(2)18)15-8-6-5-7-9-15/h5-9,14H,4,10-12H2,1-3H3/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.94123  SlogP: 3.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366513  Sterimol/B1: 2.20785  Sterimol/B2: 2.42771  Sterimol/B3: 6.06923
  Sterimol/B4: 8.72721  Sterimol/L: 12.84 
 
 Surface and Volume Properties
  Accessible surface: 495.934  Positive charged surface: 357.241  Negative charged surface: 138.692  Volume: 274.125
  Hydrophobic surface: 452.923  Hydrophilic surface: 43.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00435255
ASINEX-ZINC05008139