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ASINEX-ZINC01757261

 MMsINC code: MMs00256407
Type: Tautomer
Formula: C21H21NO6
SMILES:   O(C)c1ccc(cc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1cc(O)ccc1
InChI:   InChI=1/C21H21NO6/c1-27-11-10-22-18(14-4-3-5-15(23)12-14)17(20(25)21(22)26)19(24)13-6-8-16(28-2)9-7-13/h3-9,12,18,23-24H,10-11H2,1-2H3/b19-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -3.69367  SlogP: 2.5644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106612  Sterimol/B1: 2.23073  Sterimol/B2: 2.6066  Sterimol/B3: 5.66611
  Sterimol/B4: 8.58903  Sterimol/L: 16.6209 
 
 Surface and Volume Properties
  Accessible surface: 614.462  Positive charged surface: 439.099  Negative charged surface: 175.363  Volume: 353.75
  Hydrophobic surface: 457.812  Hydrophilic surface: 156.65
 
 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:


MMs00256403
ASINEX-ZINC01757261