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ALFAAESAR-ZINC02032391

 MMsINC code: MMs00022416
Type: Neutral
Formula: C8H16O
SMILES:   OC(CCCC)CC=C
InChI:   InChI=1/C8H16O/c1-3-5-7-8(9)6-4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=12.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.63902  SlogP: 2.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790476  Sterimol/B1: 2.49573  Sterimol/B2: 3.07266  Sterimol/B3: 3.53098
  Sterimol/B4: 3.56966  Sterimol/L: 13.1046 
 
 Surface and Volume Properties
  Accessible surface: 365.583  Positive charged surface: 258.911  Negative charged surface: 106.673  Volume: 157.75
  Hydrophobic surface: 254.388  Hydrophilic surface: 111.195
 
 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.