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NCID-ZINC04578353

 MMsINC code: MMs02391603
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)\C=C(\CCC)/CC
InChI:   InChI=1/C8H14O2/c1-3-5-7(4-2)6-8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -2.28907  SlogP: 2.2075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142953  Sterimol/B1: 2.43744  Sterimol/B2: 2.67898  Sterimol/B3: 3.02134
  Sterimol/B4: 6.86457  Sterimol/L: 10.1776 
 
 Surface and Volume Properties
  Accessible surface: 352.147  Positive charged surface: 241.833  Negative charged surface: 110.314  Volume: 155.75
  Hydrophobic surface: 224.838  Hydrophilic surface: 127.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.