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ALFAAESAR-ZINC04521130

 MMsINC code: MMs00024833
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+/m0/s1

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Potential Energy
Epot(MMFF94)=20.0088 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: 0.0163021  Sterimol/B1: 2.88922  Sterimol/B2: 2.9789  Sterimol/B3: 3.14666
  Sterimol/B4: 3.68544  Sterimol/L: 25.3116 
 
 Surface and Volume Properties
  Accessible surface: 652.198  Positive charged surface: 508.894  Negative charged surface: 143.304  Volume: 322.25
  Hydrophobic surface: 427.087  Hydrophilic surface: 225.111
 
 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


MMs00024834
ALFAAESAR-ZINC04521130