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PUBCHEM-ZINC05114413

 MMsINC code: MMs03202540
Type: Tautomer
Formula: C21H36O5
SMILES:   OC1(C(O)CCC(C)C)C(CCC(C)C)C(=O)/C(=C(\O)/CC(C)C)/C1=O
InChI:   InChI=1/C21H36O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17,22-23,26H,7-11H2,1-6H3/b18-16-/t15-,17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.514 g/mol  logS: -5.64527  SlogP: 3.577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0960735  Sterimol/B1: 2.30369  Sterimol/B2: 3.73659  Sterimol/B3: 3.99267
  Sterimol/B4: 11.5291  Sterimol/L: 16.2462 
 
 Surface and Volume Properties
  Accessible surface: 666.584  Positive charged surface: 469.248  Negative charged surface: 197.336  Volume: 384.125
  Hydrophobic surface: 432.538  Hydrophilic surface: 234.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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:


MMs03202538
PUBCHEM-ZINC05114413