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CHEMDIV-ZINC06940574

 MMsINC code: MMs01066006
Type: Ionized
Formula: C22H33N2O4+
SMILES:   O1c2c(c3c(oc(C(=O)NCCC[NH+](CC)CC)c3C)cc2)C(O)CC1(C)C
InChI:   InChI=1/C22H32N2O4/c1-6-24(7-2)12-8-11-23-21(26)20-14(3)18-16(27-20)9-10-17-19(18)15(25)13-22(4,5)28-17/h9-10,15,25H,6-8,11-13H2,1-5H3,(H,23,26)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.516 g/mol  logS: -4.84585  SlogP: 2.47582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440756  Sterimol/B1: 2.40656  Sterimol/B2: 2.57261  Sterimol/B3: 5.37432
  Sterimol/B4: 7.44386  Sterimol/L: 20.5282 
 
 Surface and Volume Properties
  Accessible surface: 712.815  Positive charged surface: 533.836  Negative charged surface: 173.687  Volume: 401
  Hydrophobic surface: 539.794  Hydrophilic surface: 173.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01066005
CHEMDIV-ZINC06940574