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NCID-ZINC05567443

 MMsINC code: MMs02476060
Type: Neutral
Formula: C16H24O4
SMILES:   O1C(CCC\C=C\C2C(CC(O)C2)C(O)\C=C/C1=O)C
InChI:   InChI=1/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7-/t11-,12+,13+,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.364 g/mol  logS: -2.06542  SlogP: 1.9624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131396  Sterimol/B1: 3.68921  Sterimol/B2: 3.72583  Sterimol/B3: 4.43632
  Sterimol/B4: 5.75068  Sterimol/L: 13.2135 
 
 Surface and Volume Properties
  Accessible surface: 478.572  Positive charged surface: 347.085  Negative charged surface: 131.487  Volume: 282.75
  Hydrophobic surface: 350.599  Hydrophilic surface: 127.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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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Ions/Tautomers related molecules: no related molecules available.