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CHEMDIV-ZINC06809480

 MMsINC code: MMs01037041
Type: Ionized
Formula: C24H34NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CC(C)C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H33NO3/c1-19(2)17-24(26,21-9-11-22(27-3)12-10-21)23(20-7-5-4-6-8-20)18-25-13-15-28-16-14-25/h4-12,19,23,26H,13-18H2,1-3H3/p+1/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.54 g/mol  logS: -4.63461  SlogP: 2.9393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327814  Sterimol/B1: 3.11879  Sterimol/B2: 4.11028  Sterimol/B3: 6.29587
  Sterimol/B4: 9.33706  Sterimol/L: 15.9756 
 
 Surface and Volume Properties
  Accessible surface: 667.543  Positive charged surface: 506.363  Negative charged surface: 161.18  Volume: 410.625
  Hydrophobic surface: 583.489  Hydrophilic surface: 84.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01037040
CHEMDIV-ZINC06809480