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ASINEX-ZINC00862065

 MMsINC code: MMs00197696
Type: Tautomer
Formula: C21H21NO4
SMILES:   Oc1ccc(cc1)C\1N(CC(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C21H21NO4/c1-13(2)12-22-18(14-8-10-16(23)11-9-14)17(20(25)21(22)26)19(24)15-6-4-3-5-7-15/h3-11,13,18,23-24H,12H2,1-2H3/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -4.2314  SlogP: 3.5654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.273507  Sterimol/B1: 3.4769  Sterimol/B2: 4.44258  Sterimol/B3: 5.05376
  Sterimol/B4: 7.65693  Sterimol/L: 13.6573 
 
 Surface and Volume Properties
  Accessible surface: 565.443  Positive charged surface: 345.778  Negative charged surface: 219.665  Volume: 338.375
  Hydrophobic surface: 370.336  Hydrophilic surface: 195.107
 
 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:


MMs00197693
ASINEX-ZINC00862065