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ALFAAESAR-ZINC04521131

 MMsINC code: MMs00024836
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)=18.9634 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: 0.0185666  Sterimol/B1: 2.8076  Sterimol/B2: 3.01401  Sterimol/B3: 3.16767
  Sterimol/B4: 3.64237  Sterimol/L: 24.7354 
 
 Surface and Volume Properties
  Accessible surface: 650.132  Positive charged surface: 490.692  Negative charged surface: 159.44  Volume: 321.125
  Hydrophobic surface: 436.728  Hydrophilic surface: 213.404
 
 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:


MMs00024835
ALFAAESAR-ZINC04521131