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ALFAAESAR-ZINC01731997

 MMsINC code: MMs00022101
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.38753 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: 0.0571391  Sterimol/B1: 2.84334  Sterimol/B2: 3.08015  Sterimol/B3: 3.29123
  Sterimol/B4: 3.53635  Sterimol/L: 13.6306 
 
 Surface and Volume Properties
  Accessible surface: 390.493  Positive charged surface: 282.163  Negative charged surface: 108.33  Volume: 170.125
  Hydrophobic surface: 230.7  Hydrophilic surface: 159.793
 
 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


MMs00022102
ALFAAESAR-ZINC01731997