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ASINEX-ZINC04658828

 MMsINC code: MMs00358148
Type: Tautomer
Formula: C23H25NO5
SMILES:   o1c(ccc1-c1ccccc1)C1C(C(OCC)=O)C(=NC(=C)C1C(OCC)=O)C
InChI:   InChI=1/C23H25NO5/c1-5-27-22(25)19-14(3)24-15(4)20(23(26)28-6-2)21(19)18-13-12-17(29-18)16-10-8-7-9-11-16/h7-13,19-21H,3,5-6H2,1-2,4H3/t19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -5.56904  SlogP: 4.377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180311  Sterimol/B1: 2.8328  Sterimol/B2: 4.11149  Sterimol/B3: 5.55514
  Sterimol/B4: 9.96779  Sterimol/L: 17.2516 
 
 Surface and Volume Properties
  Accessible surface: 671.264  Positive charged surface: 443.401  Negative charged surface: 227.864  Volume: 386.875
  Hydrophobic surface: 555.607  Hydrophilic surface: 115.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00358147
ASINEX-ZINC04658828