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ASINEX-ZINC04815971

 MMsINC code: MMs00373095
Type: Tautomer
Formula: C22H23NO6
SMILES:   O(C)c1cc(ccc1OC)C\1N(CCCO)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C22H23NO6/c1-28-16-10-9-15(13-17(16)29-2)19-18(20(25)14-7-4-3-5-8-14)21(26)22(27)23(19)11-6-12-24/h3-5,7-10,13,19,24-25H,6,11-12H2,1-2H3/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -3.96259  SlogP: 2.6034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.42787  Sterimol/B1: 2.3949  Sterimol/B2: 2.53401  Sterimol/B3: 7.40367
  Sterimol/B4: 8.32374  Sterimol/L: 14.114 
 
 Surface and Volume Properties
  Accessible surface: 634.049  Positive charged surface: 449.714  Negative charged surface: 184.335  Volume: 373.75
  Hydrophobic surface: 449.171  Hydrophilic surface: 184.878
 
 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:


MMs00373092
ASINEX-ZINC04815971