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ALFAAESAR-ZINC03881331

 MMsINC code: MMs00024417
Type: Neutral
Formula: C16H32O5
SMILES:   OC(C(O)CCCCCCO)CCCCCCCC(O)=O
InChI:   InChI=1/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=20.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.427 g/mol  logS: -2.33395  SlogP: 2.4663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168957  Sterimol/B1: 2.63483  Sterimol/B2: 2.87611  Sterimol/B3: 3.40027
  Sterimol/B4: 3.50215  Sterimol/L: 25.3071 
 
 Surface and Volume Properties
  Accessible surface: 650.942  Positive charged surface: 507.781  Negative charged surface: 143.161  Volume: 323.125
  Hydrophobic surface: 436.283  Hydrophilic surface: 214.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00024418
ALFAAESAR-ZINC03881331