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IBS-ZINC02250658

 MMsINC code: MMs01815273
Type: Neutral
Formula: C21H27NO2
SMILES:   O(CCC)c1ccc(cc1)C(O)C(N1CCCC1)c1ccccc1
InChI:   InChI=1/C21H27NO2/c1-2-16-24-19-12-10-18(11-13-19)21(23)20(22-14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13,20-21,23H,2,6-7,14-16H2,1H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.95343  SlogP: 4.5369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844257  Sterimol/B1: 3.21986  Sterimol/B2: 4.2378  Sterimol/B3: 4.71301
  Sterimol/B4: 5.22119  Sterimol/L: 18.6571 
 
 Surface and Volume Properties
  Accessible surface: 601.394  Positive charged surface: 415.843  Negative charged surface: 185.552  Volume: 342.875
  Hydrophobic surface: 545.043  Hydrophilic surface: 56.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01815274
IBS-ZINC02250658