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ALFAAESAR-ZINC01635606

 MMsINC code: MMs00021562
Type: Neutral
Formula: C7H14O
SMILES:   OC(CCC)CC=C
InChI:   InChI=1/C7H14O/c1-3-5-7(8)6-4-2/h3,7-8H,1,4-6H2,2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.1238  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911099  Sterimol/B1: 2.73439  Sterimol/B2: 3.0535  Sterimol/B3: 3.10152
  Sterimol/B4: 3.93354  Sterimol/L: 11.8943 
 
 Surface and Volume Properties
  Accessible surface: 335.631  Positive charged surface: 233.156  Negative charged surface: 102.475  Volume: 138.875
  Hydrophobic surface: 224.884  Hydrophilic surface: 110.747
 
 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.