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ASINEX-ZINC04333992

 MMsINC code: MMs00326155
Type: Tautomer
Formula: C23H18N2O5
SMILES:   O(C)c1cc(ccc1O)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccccc1)c1ncccc1
InChI:   InChI=1/C23H18N2O5/c1-30-17-13-15(10-11-16(17)26)20-19(21(27)14-7-3-2-4-8-14)22(28)23(29)25(20)18-9-5-6-12-24-18/h2-13,20,26-27H,1H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.406 g/mol  logS: -4.42801  SlogP: 3.5176  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.388349  Sterimol/B1: 2.48312  Sterimol/B2: 4.44984  Sterimol/B3: 6.10822
  Sterimol/B4: 7.90569  Sterimol/L: 14.2832 
 
 Surface and Volume Properties
  Accessible surface: 605.385  Positive charged surface: 390.888  Negative charged surface: 214.497  Volume: 365
  Hydrophobic surface: 424.282  Hydrophilic surface: 181.103
 
 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:


MMs00326151
ASINEX-ZINC04333992