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PUBCHEM-ZINC06565797

 MMsINC code: MMs03800924
Type: Neutral
Formula: C24H26N2O5
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CC\C(=N\CCO)\C1C(=O)CCCC1=O
InChI:   InChI=1/C24H26N2O5/c27-12-11-25-17(23-19(28)7-4-8-20(23)29)9-10-18-24-21(30)13-16(14-22(24)31-26-18)15-5-2-1-3-6-15/h1-3,5-6,16,23,27H,4,7-14H2/b25-17-/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -3.08586  SlogP: 2.89144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642714  Sterimol/B1: 3.07886  Sterimol/B2: 5.15403  Sterimol/B3: 5.32203
  Sterimol/B4: 6.8744  Sterimol/L: 18.8099 
 
 Surface and Volume Properties
  Accessible surface: 709.094  Positive charged surface: 451.026  Negative charged surface: 258.068  Volume: 400.375
  Hydrophobic surface: 549.908  Hydrophilic surface: 159.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03800925
PUBCHEM-ZINC06565797


MMs03800926
PUBCHEM-ZINC06565797