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ASINEX-ZINC02480432

 MMsINC code: MMs00272767
Type: Tautomer
Formula: C23H23NO6
SMILES:   O(CC)c1ccc(cc1)C\1N(CCC(O)=O)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)
C
InChI:   InChI=1/C23H23NO6/c1-3-30-17-10-8-15(9-11-17)20-19(21(27)16-6-4-14(2)5-7-16)22(28)23(29)24(20)13-12-18(25)26/h4-11,20,27H,3,12-13H2,1-2H3,(H,25,26)/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -4.59187  SlogP: 3.38562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0849187  Sterimol/B1: 2.38513  Sterimol/B2: 2.6632  Sterimol/B3: 5.12692
  Sterimol/B4: 10.3107  Sterimol/L: 17.184 
 
 Surface and Volume Properties
  Accessible surface: 673.437  Positive charged surface: 429.23  Negative charged surface: 244.207  Volume: 382.875
  Hydrophobic surface: 453.962  Hydrophilic surface: 219.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00272763
ASINEX-ZINC02480432