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ASINEX-ZINC04095087

 MMsINC code: MMs00303246
Type: Tautomer
Formula: C19H24O6
SMILES:   O(C)c1cc(ccc1OC)C1\C(=C(/O)\C)\C(=O)CC(O)(C)C1C(=O)C
InChI:   InChI=1/C19H24O6/c1-10(20)16-13(22)9-19(3,23)18(11(2)21)17(16)12-6-7-14(24-4)15(8-12)25-5/h6-8,17-18,20,23H,9H2,1-5H3/b16-10+/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.395 g/mol  logS: -2.17405  SlogP: 2.5484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.308347  Sterimol/B1: 3.41735  Sterimol/B2: 3.58154  Sterimol/B3: 5.88537
  Sterimol/B4: 7.737  Sterimol/L: 13.8119 
 
 Surface and Volume Properties
  Accessible surface: 560.173  Positive charged surface: 408.079  Negative charged surface: 152.094  Volume: 329.375
  Hydrophobic surface: 409.732  Hydrophilic surface: 150.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00303243
ASINEX-ZINC04095087