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PUBCHEM-ZINC05640119

 MMsINC code: MMs03332066
Type: Neutral
Formula: C19H23NO2
SMILES:   O(C)c1ccc(cc1)C(C1NCCCC1O)c1ccccc1
InChI:   InChI=1/C19H23NO2/c1-22-16-11-9-15(10-12-16)18(14-6-3-2-4-7-14)19-17(21)8-5-13-20-19/h2-4,6-7,9-12,17-21H,5,8,13H2,1H3/t17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -3.22953  SlogP: 2.94  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23187  Sterimol/B1: 3.70713  Sterimol/B2: 4.03372  Sterimol/B3: 4.8166
  Sterimol/B4: 6.63887  Sterimol/L: 14.037 
 
 Surface and Volume Properties
  Accessible surface: 537.971  Positive charged surface: 388.234  Negative charged surface: 149.738  Volume: 303.75
  Hydrophobic surface: 485.817  Hydrophilic surface: 52.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03332067
PUBCHEM-ZINC05640119