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ACROSORGANICS-ZINC02026960

 MMsINC code: MMs00012439
Type: Neutral
Formula: C8H16O
SMILES:   OC(CCCCC)C=C
InChI:   InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.42621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.95887  SlogP: 2.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672752  Sterimol/B1: 2.57217  Sterimol/B2: 2.96196  Sterimol/B3: 3.47409
  Sterimol/B4: 3.50131  Sterimol/L: 13.1882 
 
 Surface and Volume Properties
  Accessible surface: 360.318  Positive charged surface: 257.541  Negative charged surface: 102.777  Volume: 156
  Hydrophobic surface: 253.7  Hydrophilic surface: 106.618
 
 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.