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ASINEX-ZINC05012650

 MMsINC code: MMs00435576
Type: Tautomer
Formula: C24H27NO5
SMILES:   O(C)c1cc(ccc1O)C\1N(CCCCCC)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C24H27NO5/c1-3-4-5-9-14-25-21(17-12-13-18(26)19(15-17)30-2)20(23(28)24(25)29)22(27)16-10-7-6-8-11-16/h6-8,10-13,15,21,26-27H,3-5,9,14H2,1-2H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.62567  SlogP: 4.4983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0971866  Sterimol/B1: 3.14991  Sterimol/B2: 4.56337  Sterimol/B3: 4.86434
  Sterimol/B4: 8.03244  Sterimol/L: 19.0456 
 
 Surface and Volume Properties
  Accessible surface: 691.979  Positive charged surface: 483.443  Negative charged surface: 208.536  Volume: 400
  Hydrophobic surface: 523.697  Hydrophilic surface: 168.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00435572
ASINEX-ZINC05012650