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PUBCHEM-ZINC05650624

 MMsINC code: MMs03336922
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)Cc1ccccc1)CC
InChI:   InChI=1/C24H28N2O5/c1-2-30-23(28)20(16-18-10-5-3-6-11-18)25-22(27)21-14-9-15-26(21)24(29)31-17-19-12-7-4-8-13-19/h3-8,10-13,20-21H,2,9,14-17H2,1H3,(H,25,27)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.79154  SlogP: 3.34457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174913  Sterimol/B1: 2.42321  Sterimol/B2: 2.45637  Sterimol/B3: 7.97168
  Sterimol/B4: 10.0857  Sterimol/L: 19.0271 
 
 Surface and Volume Properties
  Accessible surface: 762.878  Positive charged surface: 502.192  Negative charged surface: 260.686  Volume: 413.25
  Hydrophobic surface: 665.745  Hydrophilic surface: 97.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.