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ASINEX-ZINC04820199

 MMsINC code: MMs00374862
Type: Tautomer
Formula: C22H23NO6
SMILES:   O(CC)c1ccc(cc1)/C(/O)=C\1/C(N(CCOC)C(=O)C/1=O)c1ccc(O)cc1
InChI:   InChI=1/C22H23NO6/c1-3-29-17-10-6-15(7-11-17)20(25)18-19(14-4-8-16(24)9-5-14)23(12-13-28-2)22(27)21(18)26/h4-11,19,24-25H,3,12-13H2,1-2H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -4.02088  SlogP: 2.9545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235708  Sterimol/B1: 4.18421  Sterimol/B2: 4.39537  Sterimol/B3: 6.16361
  Sterimol/B4: 7.11726  Sterimol/L: 15.6196 
 
 Surface and Volume Properties
  Accessible surface: 642.434  Positive charged surface: 436.258  Negative charged surface: 206.176  Volume: 372.875
  Hydrophobic surface: 448.099  Hydrophilic surface: 194.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs00374860
ASINEX-ZINC04820199