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ALFAAESAR-ZINC01850428

 MMsINC code: MMs00022264
Type: Ionized
Formula: C10H19O2-
SMILES:   O=C([O-])CCC(CCCCC)C
InChI:   InChI=1/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.26 g/mol  logS: -3.6625  SlogP: 1.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527089  Sterimol/B1: 2.92095  Sterimol/B2: 2.98199  Sterimol/B3: 3.31536
  Sterimol/B4: 4.40246  Sterimol/L: 15.3019 
 
 Surface and Volume Properties
  Accessible surface: 424.558  Positive charged surface: 297.646  Negative charged surface: 126.912  Volume: 194.375
  Hydrophobic surface: 288.343  Hydrophilic surface: 136.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00022263
ALFAAESAR-ZINC01850428