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PUBCHEM-ZINC04529143

 MMsINC code: MMs03128944
Type: Neutral
Formula: C8H16O2
SMILES:   OC(CCCCC=C)CO
InChI:   InChI=1/C8H16O2/c1-2-3-4-5-6-8(10)7-9/h2,8-10H,1,3-7H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.42272  SlogP: 1.086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060029  Sterimol/B1: 2.33602  Sterimol/B2: 3.205  Sterimol/B3: 3.29361
  Sterimol/B4: 3.61846  Sterimol/L: 14.1065 
 
 Surface and Volume Properties
  Accessible surface: 384.044  Positive charged surface: 280.071  Negative charged surface: 103.974  Volume: 162.5
  Hydrophobic surface: 238.549  Hydrophilic surface: 145.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.