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FDA-ZINC03830269

 MMsINC code: MMs01726045
Type: Ionized
Formula: C24H27N2O5-
SMILES:   O=C1N(c2c(CCC1NC(CCc1ccccc1)C(OCC)=O)cccc2)CC(=O)[O-]
InChI:   InChI=1/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p-1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -4.65637  SlogP: 1.23834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189941  Sterimol/B1: 2.55227  Sterimol/B2: 3.57661  Sterimol/B3: 5.76796
  Sterimol/B4: 11.386  Sterimol/L: 16.1735 
 
 Surface and Volume Properties
  Accessible surface: 727.687  Positive charged surface: 432.314  Negative charged surface: 295.374  Volume: 413
  Hydrophobic surface: 572.928  Hydrophilic surface: 154.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01726044
FDA-ZINC03830269