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CHEMBLOCK-ZINC04625021

 MMsINC code: MMs00564730
Type: Tautomer
Formula: C25H29NO4
SMILES:   O(CC)c1cc(ccc1OCC)CC(=O)C1/C(=N\C)/CC(CC1=O)c1ccccc1
InChI:   InChI=1/C25H29NO4/c1-4-29-23-12-11-17(14-24(23)30-5-2)13-21(27)25-20(26-3)15-19(16-22(25)28)18-9-7-6-8-10-18/h6-12,14,19,25H,4-5,13,15-16H2,1-3H3/b26-20-/t19-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -4.637  SlogP: 4.42927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050661  Sterimol/B1: 2.98512  Sterimol/B2: 3.30573  Sterimol/B3: 5.11107
  Sterimol/B4: 8.54109  Sterimol/L: 21.2082 
 
 Surface and Volume Properties
  Accessible surface: 720.398  Positive charged surface: 487.045  Negative charged surface: 233.352  Volume: 410.25
  Hydrophobic surface: 600.437  Hydrophilic surface: 119.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00564726
CHEMBLOCK-ZINC04625021