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PUBCHEM-ZINC05820929

 MMsINC code: MMs03399946
Type: Neutral
Formula: C19H32O4
SMILES:   O1C(CCCCC)C1\C=C\C(=O)CCCCCCCC(OC)=O
InChI:   InChI=1/C19H32O4/c1-3-4-8-12-17-18(23-17)15-14-16(20)11-9-6-5-7-10-13-19(21)22-2/h14-15,17-18H,3-13H2,1-2H3/b15-14+/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=22.6239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.461 g/mol  logS: -4.91504  SlogP: 4.3631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0111023  Sterimol/B1: 2.7786  Sterimol/B2: 2.99219  Sterimol/B3: 3.1166
  Sterimol/B4: 4.42334  Sterimol/L: 27.8305 
 
 Surface and Volume Properties
  Accessible surface: 725.42  Positive charged surface: 557.414  Negative charged surface: 168.007  Volume: 358.25
  Hydrophobic surface: 606.254  Hydrophilic surface: 119.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.