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ASINEX-ZINC04312271

 MMsINC code: MMs00324554
Type: Tautomer
Formula: C22H23NO6
SMILES:   O(C)c1cc(ccc1O)C\1N(CCOC)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C22H23NO6/c1-13-4-6-14(7-5-13)20(25)18-19(15-8-9-16(24)17(12-15)29-3)23(10-11-28-2)22(27)21(18)26/h4-9,12,19,24-25H,10-11H2,1-3H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -4.16759  SlogP: 2.87282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144042  Sterimol/B1: 3.47733  Sterimol/B2: 4.74906  Sterimol/B3: 5.30163
  Sterimol/B4: 7.25071  Sterimol/L: 15.5206 
 
 Surface and Volume Properties
  Accessible surface: 632.805  Positive charged surface: 444.919  Negative charged surface: 187.885  Volume: 370
  Hydrophobic surface: 493.727  Hydrophilic surface: 139.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00324551
ASINEX-ZINC04312271