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PUBCHEM-ZINC02003410

 MMsINC code: MMs02844887
Type: Neutral
Formula: C8H16O
SMILES:   OC(CCC=C)CCC
InChI:   InChI=1/C8H16O/c1-3-5-7-8(9)6-4-2/h3,8-9H,1,4-7H2,2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.21329 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: 0.0829414  Sterimol/B1: 2.56736  Sterimol/B2: 2.80078  Sterimol/B3: 3.1525
  Sterimol/B4: 4.09861  Sterimol/L: 13.1243 
 
 Surface and Volume Properties
  Accessible surface: 364.814  Positive charged surface: 257.069  Negative charged surface: 107.744  Volume: 156.375
  Hydrophobic surface: 252.853  Hydrophilic surface: 111.961
 
 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.