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ASINEX-ZINC04906501

 MMsINC code: MMs00401518
Type: Tautomer
Formula: C22H23NO5
SMILES:   O(CC)c1ccc(cc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C22H23NO5/c1-3-28-17-11-9-15(10-12-17)19-18(20(24)16-7-5-4-6-8-16)21(25)22(26)23(19)13-14-27-2/h4-12,19,24H,3,13-14H2,1-2H3/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.38283  SlogP: 3.2489  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147751  Sterimol/B1: 3.86363  Sterimol/B2: 4.58027  Sterimol/B3: 6.00119
  Sterimol/B4: 8.84028  Sterimol/L: 15.1995 
 
 Surface and Volume Properties
  Accessible surface: 656.472  Positive charged surface: 455.192  Negative charged surface: 201.28  Volume: 367.25
  Hydrophobic surface: 536.878  Hydrophilic surface: 119.594
 
 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:


MMs00401516
ASINEX-ZINC04906501