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ASINEX-ZINC00707636

 MMsINC code: MMs00149808
Type: Tautomer
Formula: C21H21NO4
SMILES:   O(C)c1ccc(cc1)C\1N(CCc2ccccc2)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C21H21NO4/c1-14(23)18-19(16-8-10-17(26-2)11-9-16)22(21(25)20(18)24)13-12-15-6-4-3-5-7-15/h3-11,19,23H,12-13H2,1-2H3/b18-14+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -3.98181  SlogP: 3.31777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141736  Sterimol/B1: 2.2946  Sterimol/B2: 3.86763  Sterimol/B3: 4.23501
  Sterimol/B4: 10.562  Sterimol/L: 14.8753 
 
 Surface and Volume Properties
  Accessible surface: 607.056  Positive charged surface: 378.995  Negative charged surface: 228.061  Volume: 343.625
  Hydrophobic surface: 495.066  Hydrophilic surface: 111.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00149806
ASINEX-ZINC00707636