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PUBCHEM-ZINC04626719

 MMsINC code: MMs03142947
Type: Neutral
Formula: C16H23NO2
SMILES:   O(C(=O)CC)C1(CCN(CC1C)C)c1ccccc1
InChI:   InChI=1/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.62778  SlogP: 3.1182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.264968  Sterimol/B1: 2.50107  Sterimol/B2: 3.48861  Sterimol/B3: 4.56657
  Sterimol/B4: 8.94986  Sterimol/L: 12.5723 
 
 Surface and Volume Properties
  Accessible surface: 488.537  Positive charged surface: 366.874  Negative charged surface: 121.663  Volume: 274.875
  Hydrophobic surface: 436.854  Hydrophilic surface: 51.683
 
 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


MMs03142948
PUBCHEM-ZINC04626719