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ASINEX-ZINC00852329

 MMsINC code: MMs00193120
Type: Tautomer
Formula: C22H23NO5
SMILES:   O(C)c1cc(ccc1OC)C\1N(CCc2ccccc2)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C22H23NO5/c1-14(24)19-20(16-9-10-17(27-2)18(13-16)28-3)23(22(26)21(19)25)12-11-15-7-5-4-6-8-15/h4-10,13,20,24H,11-12H2,1-3H3/b19-14+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.03219  SlogP: 3.32637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223993  Sterimol/B1: 3.31228  Sterimol/B2: 4.36761  Sterimol/B3: 5.02932
  Sterimol/B4: 9.0173  Sterimol/L: 15.4961 
 
 Surface and Volume Properties
  Accessible surface: 628.454  Positive charged surface: 406.306  Negative charged surface: 222.148  Volume: 364.875
  Hydrophobic surface: 516.709  Hydrophilic surface: 111.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00193117
ASINEX-ZINC00852329