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CHEMDIV-ZINC04177775

 MMsINC code: MMs00930947
Type: Ionized
Formula: C22H33N2O4+
SMILES:   O(CC(O)C[NH+]1CCCCC1C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H32N2O4/c1-5-27-22(26)21-16(3)23(4)20-10-9-18(12-19(20)21)28-14-17(25)13-24-11-7-6-8-15(24)2/h9-10,12,15,17,25H,5-8,11,13-14H2,1-4H3/p+1/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.516 g/mol  logS: -3.39382  SlogP: 2.21962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294623  Sterimol/B1: 2.52341  Sterimol/B2: 2.66724  Sterimol/B3: 4.6657
  Sterimol/B4: 9.39407  Sterimol/L: 19.0019 
 
 Surface and Volume Properties
  Accessible surface: 708.463  Positive charged surface: 540.638  Negative charged surface: 162.436  Volume: 400.5
  Hydrophobic surface: 594.952  Hydrophilic surface: 113.511
 
 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:


MMs00930946
CHEMDIV-ZINC04177775