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ASINEX-ZINC00902761

 MMsINC code: MMs00213173
Type: Tautomer
Formula: C22H23NO5
SMILES:   O(C)c1cc(ccc1OC)CCN1C(\C(=C(\O)/C)\C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C22H23NO5/c1-14(24)19-20(16-7-5-4-6-8-16)23(22(26)21(19)25)12-11-15-9-10-17(27-2)18(13-15)28-3/h4-10,13,20,24H,11-12H2,1-3H3/b19-14+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.03219  SlogP: 3.32637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739357  Sterimol/B1: 3.16014  Sterimol/B2: 4.16403  Sterimol/B3: 4.87852
  Sterimol/B4: 6.8157  Sterimol/L: 18.02 
 
 Surface and Volume Properties
  Accessible surface: 620.998  Positive charged surface: 413.466  Negative charged surface: 207.532  Volume: 364.625
  Hydrophobic surface: 506.361  Hydrophilic surface: 114.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00213169
ASINEX-ZINC00902761