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PUBCHEM-ZINC02539440

 MMsINC code: MMs02896426
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1276 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: 0.0680668  Sterimol/B1: 2.61273  Sterimol/B2: 2.67076  Sterimol/B3: 3.29616
  Sterimol/B4: 3.88108  Sterimol/L: 14.0705 
 
 Surface and Volume Properties
  Accessible surface: 387.469  Positive charged surface: 283.058  Negative charged surface: 104.411  Volume: 163.625
  Hydrophobic surface: 240.317  Hydrophilic surface: 147.152
 
 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.