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PUBCHEM-ZINC05853930

 MMsINC code: MMs03418511
Type: Neutral
Formula: C7H12O2
SMILES:   O(\C(=C/C(=O)C)\C)CC
InChI:   InChI=1/C7H12O2/c1-4-9-7(3)5-6(2)8/h5H,4H2,1-3H3/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.85605  SlogP: 1.5157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0528832  Sterimol/B1: 2.39101  Sterimol/B2: 2.42333  Sterimol/B3: 3.21564
  Sterimol/B4: 4.93967  Sterimol/L: 10.609 
 
 Surface and Volume Properties
  Accessible surface: 339  Positive charged surface: 223.207  Negative charged surface: 115.793  Volume: 140
  Hydrophobic surface: 281.041  Hydrophilic surface: 57.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.