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ASINEX-ZINC00778903

 MMsINC code: MMs00158552
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)=129.184 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: 0.0889345  Sterimol/B1: 3.42419  Sterimol/B2: 4.36398  Sterimol/B3: 5.68072
  Sterimol/B4: 6.8185  Sterimol/L: 16.0483 
 
 Surface and Volume Properties
  Accessible surface: 629.86  Positive charged surface: 405.135  Negative charged surface: 224.725  Volume: 358.5
  Hydrophobic surface: 483.602  Hydrophilic surface: 146.258
 
 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