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ALFAAESAR-ZINC02146644

 MMsINC code: MMs00022571
Type: Neutral
Formula: C8H16O3
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)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.43373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.9737  SlogP: 1.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571401  Sterimol/B1: 2.8427  Sterimol/B2: 3.08113  Sterimol/B3: 3.29108
  Sterimol/B4: 3.53657  Sterimol/L: 13.63 
 
 Surface and Volume Properties
  Accessible surface: 390.614  Positive charged surface: 282.062  Negative charged surface: 108.552  Volume: 170.125
  Hydrophobic surface: 229.87  Hydrophilic surface: 160.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00022572
ALFAAESAR-ZINC02146644