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ASINEX-ZINC00778851

 MMsINC code: MMs00158376
Type: Tautomer
Formula: C22H23NO4
SMILES:   Oc1cc(ccc1)C\1N(CC(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C22H23NO4/c1-13(2)12-23-19(16-5-4-6-17(24)11-16)18(21(26)22(23)27)20(25)15-9-7-14(3)8-10-15/h4-11,13,19,24-25H,12H2,1-3H3/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -4.70532  SlogP: 3.87382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180563  Sterimol/B1: 3.11271  Sterimol/B2: 4.04082  Sterimol/B3: 5.67784
  Sterimol/B4: 6.91023  Sterimol/L: 14.5285 
 
 Surface and Volume Properties
  Accessible surface: 568.267  Positive charged surface: 350.64  Negative charged surface: 217.627  Volume: 355.875
  Hydrophobic surface: 394.928  Hydrophilic surface: 173.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00158374
ASINEX-ZINC00778851