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ASINEX-ZINC05013457

 MMsINC code: MMs00435625
Type: Tautomer
Formula: C21H21NO5
SMILES:   O(C)c1cc(ccc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C21H21NO5/c1-26-12-11-22-18(15-9-6-10-16(13-15)27-2)17(20(24)21(22)25)19(23)14-7-4-3-5-8-14/h3-10,13,18,23H,11-12H2,1-2H3/b19-17-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.05562  SlogP: 2.8588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204412  Sterimol/B1: 3.04755  Sterimol/B2: 4.87461  Sterimol/B3: 5.10065
  Sterimol/B4: 6.89882  Sterimol/L: 13.7491 
 
 Surface and Volume Properties
  Accessible surface: 574.912  Positive charged surface: 410.076  Negative charged surface: 164.835  Volume: 348.5
  Hydrophobic surface: 450.287  Hydrophilic surface: 124.625
 
 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:


MMs00435623
ASINEX-ZINC05013457