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ALFAAESAR-ZINC01731997

 MMsINC code: MMs00022102
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.886 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: 0.0538403  Sterimol/B1: 2.84334  Sterimol/B2: 2.86087  Sterimol/B3: 3.0396
  Sterimol/B4: 3.7482  Sterimol/L: 13.8464 
 
 Surface and Volume Properties
  Accessible surface: 387.278  Positive charged surface: 262.152  Negative charged surface: 125.126  Volume: 165.625
  Hydrophobic surface: 245.698  Hydrophilic surface: 141.58
 
 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:


MMs00022101
ALFAAESAR-ZINC01731997