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ASINEX-ZINC04820200

 MMsINC code: MMs00374865
Type: Tautomer
Formula: C22H23NO6
SMILES:   O(CC)c1ccc(cc1)C(=O)C1C(N(CCOC)C(=O)C1=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/h4-11,18-19,24H,3,12-13H2,1-2H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -3.91922  SlogP: 2.4843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146416  Sterimol/B1: 2.94403  Sterimol/B2: 3.22449  Sterimol/B3: 6.46772
  Sterimol/B4: 7.9299  Sterimol/L: 17.0443 
 
 Surface and Volume Properties
  Accessible surface: 643.895  Positive charged surface: 441.984  Negative charged surface: 201.911  Volume: 371.25
  Hydrophobic surface: 464.203  Hydrophilic surface: 179.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs00374864
ASINEX-ZINC04820200