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ASINEX-ZINC04855388

 MMsINC code: MMs00384128
Type: Tautomer
Formula: C24H25NO5
SMILES:   O1c2cc(ccc2OC1)C\1N(CCCCCC)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C24H25NO5/c1-2-3-4-8-13-25-21(17-11-12-18-19(14-17)30-15-29-18)20(23(27)24(25)28)22(26)16-9-6-5-7-10-16/h5-7,9-12,14,21,26H,2-4,8,13,15H2,1H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -5.89234  SlogP: 4.5128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0973574  Sterimol/B1: 3.07338  Sterimol/B2: 3.75607  Sterimol/B3: 5.19457
  Sterimol/B4: 9.52594  Sterimol/L: 18.8436 
 
 Surface and Volume Properties
  Accessible surface: 695.007  Positive charged surface: 463.967  Negative charged surface: 231.04  Volume: 394.375
  Hydrophobic surface: 524.388  Hydrophilic surface: 170.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00384126
ASINEX-ZINC04855388