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FDA-ZINC01530752

 MMsINC code: MMs01725542
Type: Neutral
Formula: C22H31NO3
SMILES:   O(C(=O)C(O)(C1CCCCC1)c1ccccc1)CC#CCN(CC)CC
InChI:   InChI=1/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.494 g/mol  logS: -5.21899  SlogP: 3.65441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077825  Sterimol/B1: 2.69931  Sterimol/B2: 4.46665  Sterimol/B3: 5.34182
  Sterimol/B4: 7.28136  Sterimol/L: 17.8261 
 
 Surface and Volume Properties
  Accessible surface: 688.839  Positive charged surface: 478.513  Negative charged surface: 210.326  Volume: 379.25
  Hydrophobic surface: 552.878  Hydrophilic surface: 135.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01725543
FDA-ZINC01530752