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CHEMSTAR-ZINC04063421

 MMsINC code: MMs01092422
Type: Neutral
Formula: C22H25NO4
SMILES:   O(C(=O)C1C(C2=C(N=C1C)CCCC2=O)c1ccc(O)cc1)C1CCCC1
InChI:   InChI=1/C22H25NO4/c1-13-19(22(26)27-16-5-2-3-6-16)20(14-9-11-15(24)12-10-14)21-17(23-13)7-4-8-18(21)25/h9-12,16,19-20,24H,2-8H2,1H3/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=65.5925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -3.66217  SlogP: 4.0594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175218  Sterimol/B1: 2.38967  Sterimol/B2: 3.32187  Sterimol/B3: 6.85177
  Sterimol/B4: 7.93781  Sterimol/L: 16.3151 
 
 Surface and Volume Properties
  Accessible surface: 632.003  Positive charged surface: 438.58  Negative charged surface: 193.423  Volume: 353.875
  Hydrophobic surface: 529.615  Hydrophilic surface: 102.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01092426
CHEMSTAR-ZINC04063421


MMs01092423
CHEMSTAR-ZINC04063421


MMs01092424
CHEMSTAR-ZINC04063421


MMs01092425
CHEMSTAR-ZINC04063421