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ASINEX-ZINC00778851

 MMsINC code: MMs00158375
Type: Tautomer
Formula: C22H23NO4
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CC(C)C)C1=O)c1cc(O)ccc1
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/h4-11,13,19,24,26H,12H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -4.70532  SlogP: 4.03042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.302658  Sterimol/B1: 2.76203  Sterimol/B2: 3.15873  Sterimol/B3: 7.30169
  Sterimol/B4: 7.87715  Sterimol/L: 14.1752 
 
 Surface and Volume Properties
  Accessible surface: 598.348  Positive charged surface: 374.332  Negative charged surface: 224.016  Volume: 355.125
  Hydrophobic surface: 406.748  Hydrophilic surface: 191.6
 
 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