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ALFAAESAR-ZINC04521130

 MMsINC code: MMs00024834
Type: Ionized
Formula: C16H31O5-
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)/p-1/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=21.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.419 g/mol  logS: -2.5944  SlogP: 1.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140918  Sterimol/B1: 2.67897  Sterimol/B2: 2.84003  Sterimol/B3: 3.01838
  Sterimol/B4: 3.88988  Sterimol/L: 24.7961 
 
 Surface and Volume Properties
  Accessible surface: 649.817  Positive charged surface: 489.632  Negative charged surface: 160.185  Volume: 323.625
  Hydrophobic surface: 432.182  Hydrophilic surface: 217.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00024833
ALFAAESAR-ZINC04521130