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PUBCHEM-ZINC05157962

 MMsINC code: MMs03214296
Type: Neutral
Formula: C8H14O
SMILES:   OC(C=C)C1CCCC1
InChI:   InChI=1/C8H14O/c1-2-8(9)7-5-3-4-6-7/h2,7-9H,1,3-6H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.54338  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173297  Sterimol/B1: 2.45416  Sterimol/B2: 3.47474  Sterimol/B3: 3.4857
  Sterimol/B4: 4.07819  Sterimol/L: 10.3281 
 
 Surface and Volume Properties
  Accessible surface: 327.67  Positive charged surface: 229.483  Negative charged surface: 98.1873  Volume: 146
  Hydrophobic surface: 244.565  Hydrophilic surface: 83.105
 
 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.