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PUBCHEM-ZINC05282253

 MMsINC code: MMs03231160
Type: Tautomer
Formula: C15H16O4
SMILES:   OC=1CCCC(=O)C=1C(C#C)C1C(=O)CCCC1=O
InChI:   InChI=1/C15H16O4/c1-2-9(14-10(16)5-3-6-11(14)17)15-12(18)7-4-8-13(15)19/h1,9,14,18H,3-8H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.289 g/mol  logS: -1.43459  SlogP: 1.73921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193891  Sterimol/B1: 2.5197  Sterimol/B2: 4.20128  Sterimol/B3: 4.21503
  Sterimol/B4: 8.06631  Sterimol/L: 11.9775 
 
 Surface and Volume Properties
  Accessible surface: 458.407  Positive charged surface: 288.803  Negative charged surface: 169.604  Volume: 247
  Hydrophobic surface: 352.301  Hydrophilic surface: 106.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03231159
PUBCHEM-ZINC05282253