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PUBCHEM-ZINC02002842

 MMsINC code: MMs02844586
Type: Neutral
Formula: C7H14O
SMILES:   OC(CCC)(C=C)C
InChI:   InChI=1/C7H14O/c1-4-6-7(3,8)5-2/h5,8H,2,4,6H2,1,3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.25564  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183273  Sterimol/B1: 2.56414  Sterimol/B2: 3.00759  Sterimol/B3: 3.4932
  Sterimol/B4: 4.2484  Sterimol/L: 10.6207 
 
 Surface and Volume Properties
  Accessible surface: 321.042  Positive charged surface: 217.451  Negative charged surface: 103.59  Volume: 138.25
  Hydrophobic surface: 207.873  Hydrophilic surface: 113.169
 
 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.