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ACROSORGANICS-ZINC02169460

 MMsINC code: MMs00013129
Type: Neutral
Formula: C10H20O
SMILES:   OCCCC\C=C\CCCC
InChI:   InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,11H,2-4,7-10H2,1H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.91038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.9861  SlogP: 2.8954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465586  Sterimol/B1: 2.39432  Sterimol/B2: 2.7806  Sterimol/B3: 3.09778
  Sterimol/B4: 5.03378  Sterimol/L: 15.4919 
 
 Surface and Volume Properties
  Accessible surface: 435.35  Positive charged surface: 342.043  Negative charged surface: 93.3077  Volume: 193.625
  Hydrophobic surface: 338.718  Hydrophilic surface: 96.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.