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NCID-ZINC03814173

 MMsINC code: MMs02381057
Type: Neutral
Formula: C24H26N2O5
SMILES:   OC(=O)C1N(CCC1)C(=O)CCC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C24H26N2O5/c27-21(13-14-22(28)26-15-7-12-20(26)24(30)31)19(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,25,29)(H,30,31)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.07037  SlogP: 2.45257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500359  Sterimol/B1: 2.90799  Sterimol/B2: 3.34048  Sterimol/B3: 4.67584
  Sterimol/B4: 9.52594  Sterimol/L: 18.8571 
 
 Surface and Volume Properties
  Accessible surface: 708.411  Positive charged surface: 443.451  Negative charged surface: 264.96  Volume: 404
  Hydrophobic surface: 552.78  Hydrophilic surface: 155.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02381058
NCID-ZINC03814173