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CHEMDIV-ZINC04583974

 MMsINC code: MMs00938435
Type: Neutral
Formula: C24H33NO3
SMILES:   O1CCN(CC1)CC(C(O)(CCCC)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H33NO3/c1-3-4-14-24(26,21-10-12-22(27-2)13-11-21)23(20-8-6-5-7-9-20)19-25-15-17-28-18-16-25/h5-13,23,26H,3-4,14-19H2,1-2H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -4.659  SlogP: 4.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146403  Sterimol/B1: 2.47667  Sterimol/B2: 2.69016  Sterimol/B3: 4.83824
  Sterimol/B4: 10.467  Sterimol/L: 15.9189 
 
 Surface and Volume Properties
  Accessible surface: 638.456  Positive charged surface: 505.242  Negative charged surface: 133.214  Volume: 397.125
  Hydrophobic surface: 577.589  Hydrophilic surface: 60.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs00938436
CHEMDIV-ZINC04583974