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ASINEX-ZINC04906467

 MMsINC code: MMs00401453
Type: Tautomer
Formula: C21H21NO4
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCOC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C21H21NO4/c1-14-8-10-15(11-9-14)18-17(19(23)16-6-4-3-5-7-16)20(24)21(25)22(18)12-13-26-2/h3-11,18,23H,12-13H2,1-2H3/b19-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -4.47916  SlogP: 3.15862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149974  Sterimol/B1: 2.19949  Sterimol/B2: 3.66171  Sterimol/B3: 4.66353
  Sterimol/B4: 9.07905  Sterimol/L: 14.7055 
 
 Surface and Volume Properties
  Accessible surface: 587.335  Positive charged surface: 390.524  Negative charged surface: 196.812  Volume: 338
  Hydrophobic surface: 496.217  Hydrophilic surface: 91.118
 
 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:


MMs00401449
ASINEX-ZINC04906467