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PUBCHEM-ZINC01850198

 MMsINC code: MMs02825461
Type: Neutral
Formula: C8H16O
SMILES:   OCCCC\C=C\CC
InChI:   InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h3-4,9H,2,5-8H2,1H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.95522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.95566  SlogP: 2.1152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659762  Sterimol/B1: 2.29533  Sterimol/B2: 2.66118  Sterimol/B3: 3.23904
  Sterimol/B4: 4.60399  Sterimol/L: 13.4392 
 
 Surface and Volume Properties
  Accessible surface: 371.298  Positive charged surface: 289.502  Negative charged surface: 81.7963  Volume: 155.25
  Hydrophobic surface: 277.255  Hydrophilic surface: 94.043
 
 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.