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ALFAAESAR-ZINC02146644

 MMsINC code: MMs00022572
Type: Ionized
Formula: C8H15O3-
SMILES:   OC(CCCCCC)C(=O)[O-]
InChI:   InChI=1/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.205 g/mol  logS: -2.23415  SlogP: 0.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538632  Sterimol/B1: 2.84404  Sterimol/B2: 2.86084  Sterimol/B3: 3.03898
  Sterimol/B4: 3.74787  Sterimol/L: 13.8454 
 
 Surface and Volume Properties
  Accessible surface: 382.381  Positive charged surface: 260.266  Negative charged surface: 122.115  Volume: 165.75
  Hydrophobic surface: 240.803  Hydrophilic surface: 141.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00022571
ALFAAESAR-ZINC02146644