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CHEMBRIDGE-ZINC04657537

 MMsINC code: MMs00774859
Type: Neutral
Formula: C17H21NO2
SMILES:   OCC(NCc1ccc(cc1)-c1ccccc1)(CO)C
InChI:   InChI=1/C17H21NO2/c1-17(12-19,13-20)18-11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,18-20H,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.47389  SlogP: 2.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475608  Sterimol/B1: 2.38371  Sterimol/B2: 2.45293  Sterimol/B3: 4.24346
  Sterimol/B4: 5.79646  Sterimol/L: 17.061 
 
 Surface and Volume Properties
  Accessible surface: 532.202  Positive charged surface: 333.008  Negative charged surface: 188.836  Volume: 282.125
  Hydrophobic surface: 413.619  Hydrophilic surface: 118.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00774860
CHEMBRIDGE-ZINC04657537