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PUBCHEM-ZINC02164160

 MMsINC code: MMs02878334
Type: Neutral
Formula: C8H16O
SMILES:   OC(C(C)=C)CCCC
InChI:   InChI=1/C8H16O/c1-4-5-6-8(9)7(2)3/h8-9H,2,4-6H2,1,3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.4606  SlogP: 2.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109747  Sterimol/B1: 3.05319  Sterimol/B2: 3.38013  Sterimol/B3: 3.66533
  Sterimol/B4: 3.75351  Sterimol/L: 11.7201 
 
 Surface and Volume Properties
  Accessible surface: 357.87  Positive charged surface: 250.82  Negative charged surface: 107.05  Volume: 157.125
  Hydrophobic surface: 261.006  Hydrophilic surface: 96.864
 
 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.