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ALFAAESAR-ZINC04521547

 MMsINC code: MMs00024859
Type: Neutral
Formula: C7H14O
SMILES:   OC(CCCC)C=C
InChI:   InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.38695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.44365  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104488  Sterimol/B1: 2.5782  Sterimol/B2: 2.68912  Sterimol/B3: 3.12958
  Sterimol/B4: 3.78805  Sterimol/L: 11.8742 
 
 Surface and Volume Properties
  Accessible surface: 334.648  Positive charged surface: 234.57  Negative charged surface: 100.078  Volume: 138.375
  Hydrophobic surface: 222.828  Hydrophilic surface: 111.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.