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PUBCHEM-ZINC05373138

 MMsINC code: MMs03250153
Type: Neutral
Formula: C10H18O
SMILES:   O=C\C=C(/CCCC(C)C)\C
InChI:   InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h7-9H,4-6H2,1-3H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -3.35622  SlogP: 2.9579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0946341  Sterimol/B1: 2.07399  Sterimol/B2: 2.51888  Sterimol/B3: 4.0096
  Sterimol/B4: 4.82417  Sterimol/L: 12.9755 
 
 Surface and Volume Properties
  Accessible surface: 401.27  Positive charged surface: 274.688  Negative charged surface: 126.581  Volume: 186
  Hydrophobic surface: 290.024  Hydrophilic surface: 111.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.