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ASINEX-ZINC00813583

 MMsINC code: MMs00177049
Type: Tautomer
Formula: C20H18N2O4
SMILES:   o1cccc1C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C20H18N2O4/c1-12(23)17-18(16-7-4-10-26-16)22(20(25)19(17)24)9-8-13-11-21-15-6-3-2-5-14(13)15/h2-7,10-11,18,21,23H,8-9H2,1H3/b17-12+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -3.9729  SlogP: 3.38347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0786553  Sterimol/B1: 3.00177  Sterimol/B2: 3.08818  Sterimol/B3: 5.07062
  Sterimol/B4: 7.71823  Sterimol/L: 16.5288 
 
 Surface and Volume Properties
  Accessible surface: 596.857  Positive charged surface: 331.805  Negative charged surface: 259.9  Volume: 327.875
  Hydrophobic surface: 440.867  Hydrophilic surface: 155.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00177047
ASINEX-ZINC00813583