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PUBCHEM-ZINC06020336

 MMsINC code: MMs03495398
Type: Neutral
Formula: C7H12O
SMILES:   O=CC(C(C=C)C)C
InChI:   InChI=1/C7H12O/c1-4-6(2)7(3)5-8/h4-7H,1H2,2-3H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.22705  SlogP: 1.6435  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237314  Sterimol/B1: 2.11443  Sterimol/B2: 2.88917  Sterimol/B3: 2.96786
  Sterimol/B4: 6.31812  Sterimol/L: 9.45393 
 
 Surface and Volume Properties
  Accessible surface: 310.832  Positive charged surface: 199.482  Negative charged surface: 111.35  Volume: 132.625
  Hydrophobic surface: 185.85  Hydrophilic surface: 124.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.