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ASINEX-ZINC04658224

 MMsINC code: MMs00357919
Type: Tautomer
Formula: C19H23NO6
SMILES:   O(CC)c1cc(ccc1O)C1C(C(OC)=O)C(=NC(C)=C1C(OC)=O)C
InChI:   InChI=1/C19H23NO6/c1-6-26-14-9-12(7-8-13(14)21)17-15(18(22)24-4)10(2)20-11(3)16(17)19(23)25-5/h7-9,15,17,21H,6H2,1-5H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.394 g/mol  logS: -3.05357  SlogP: 2.5852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316029  Sterimol/B1: 3.84703  Sterimol/B2: 5.539  Sterimol/B3: 5.9207
  Sterimol/B4: 6.66735  Sterimol/L: 14.5369 
 
 Surface and Volume Properties
  Accessible surface: 625.774  Positive charged surface: 476.378  Negative charged surface: 149.396  Volume: 339.125
  Hydrophobic surface: 497.466  Hydrophilic surface: 128.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00357918
ASINEX-ZINC04658224