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ASINEX-ZINC00778903

 MMsINC code: MMs00158550
Type: Tautomer
Formula: C22H23NO5
SMILES:   O(C)c1cc(ccc1)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C22H23NO5/c1-13-7-9-15(10-8-13)20(25)18-19(16-5-4-6-17(11-16)28-3)23(12-14(2)24)22(27)21(18)26/h4-11,14,19,24-25H,12H2,1-3H3/b20-18-/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.51157  SlogP: 2.90162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198369  Sterimol/B1: 2.89483  Sterimol/B2: 5.7113  Sterimol/B3: 6.00124
  Sterimol/B4: 6.02453  Sterimol/L: 14.4332 
 
 Surface and Volume Properties
  Accessible surface: 593.479  Positive charged surface: 398.078  Negative charged surface: 195.401  Volume: 364.375
  Hydrophobic surface: 428.03  Hydrophilic surface: 165.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00158549
ASINEX-ZINC00778903