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CHEMDIV-ZINC05153514

 MMsINC code: MMs00993582
Type: Neutral
Formula: C22H29NO3
SMILES:   O1CCN(CC1)CC(C(O)(CC)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C22H29NO3/c1-3-22(24,19-9-11-20(25-2)12-10-19)21(18-7-5-4-6-8-18)17-23-13-15-26-16-14-23/h4-12,21,24H,3,13-17H2,1-2H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -3.62856  SlogP: 3.7203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229588  Sterimol/B1: 2.48833  Sterimol/B2: 4.16725  Sterimol/B3: 5.49171
  Sterimol/B4: 9.69535  Sterimol/L: 16.1851 
 
 Surface and Volume Properties
  Accessible surface: 602.092  Positive charged surface: 467.751  Negative charged surface: 134.341  Volume: 367.375
  Hydrophobic surface: 541.431  Hydrophilic surface: 60.661
 
 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: 1
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Ions/Tautomers related molecules


MMs00993583
CHEMDIV-ZINC05153514