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ASINEX-ZINC00902949

 MMsINC code: MMs00213408
Type: Tautomer
Formula: C23H25NO7
SMILES:   O(C)c1cc(ccc1OC)CCN1C(\C(=C(/O)\C)\C(=O)C1=O)c1cc(OC)c(O)cc1
InChI:   InChI=1/C23H25NO7/c1-13(25)20-21(15-6-7-16(26)18(12-15)30-3)24(23(28)22(20)27)10-9-14-5-8-17(29-2)19(11-14)31-4/h5-8,11-12,21,25-26H,9-10H2,1-4H3/b20-13-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.453 g/mol  logS: -3.72062  SlogP: 3.04057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0978198  Sterimol/B1: 2.46844  Sterimol/B2: 5.64683  Sterimol/B3: 5.78569
  Sterimol/B4: 6.43133  Sterimol/L: 17.6304 
 
 Surface and Volume Properties
  Accessible surface: 667.767  Positive charged surface: 472.875  Negative charged surface: 194.892  Volume: 399
  Hydrophobic surface: 469.688  Hydrophilic surface: 198.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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:


MMs00213405
ASINEX-ZINC00902949