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ASINEX-ZINC04658224

 MMsINC code: MMs00357923
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)=106.239 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: 0.334617  Sterimol/B1: 2.52478  Sterimol/B2: 3.7929  Sterimol/B3: 6.93448
  Sterimol/B4: 6.98913  Sterimol/L: 14.0206 
 
 Surface and Volume Properties
  Accessible surface: 600.111  Positive charged surface: 455.742  Negative charged surface: 144.369  Volume: 336.625
  Hydrophobic surface: 472.643  Hydrophilic surface: 127.468
 
 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