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ASINEX-ZINC00902788

 MMsINC code: MMs00213204
Type: Tautomer
Formula: C23H25NO6
SMILES:   O(C)c1cc(ccc1OC)CCN1C(C(C(=O)C)=C(O)C1=O)c1cc(OC)ccc1
InChI:   InChI=1/C23H25NO6/c1-14(25)20-21(16-6-5-7-17(13-16)28-2)24(23(27)22(20)26)11-10-15-8-9-18(29-3)19(12-15)30-4/h5-9,12-13,21,26H,10-11H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -4.08257  SlogP: 3.33497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0843801  Sterimol/B1: 2.50222  Sterimol/B2: 5.65007  Sterimol/B3: 6.01628
  Sterimol/B4: 7.40043  Sterimol/L: 17.4507 
 
 Surface and Volume Properties
  Accessible surface: 664.622  Positive charged surface: 479.965  Negative charged surface: 184.657  Volume: 391.875
  Hydrophobic surface: 521.866  Hydrophilic surface: 142.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs00213203
ASINEX-ZINC00902788