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ASINEX-ZINC00626445

 MMsINC code: MMs00142737
Type: Tautomer
Formula: C23H22N2O5
SMILES:   O(C)c1cc(ccc1O)C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(/O
)\C
InChI:   InChI=1/C23H22N2O5/c1-13(26)20-21(14-7-8-18(27)19(11-14)30-2)25(23(29)22(20)28)10-9-15-12-24-17-6-4-3-5-16(15)17/h3-8,11-12,21,24,26-27H,9-10H2,1-2H3/b20-13-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -3.90976  SlogP: 3.50467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0956393  Sterimol/B1: 2.89391  Sterimol/B2: 5.10581  Sterimol/B3: 5.28485
  Sterimol/B4: 6.54014  Sterimol/L: 16.4347 
 
 Surface and Volume Properties
  Accessible surface: 632.008  Positive charged surface: 385.794  Negative charged surface: 241.831  Volume: 375.25
  Hydrophobic surface: 408.588  Hydrophilic surface: 223.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00142734
ASINEX-ZINC00626445