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PUBCHEM-ZINC05510203

 MMsINC code: MMs03291735
Type: Neutral
Formula: C9H16O
SMILES:   O=C(CCCC)C=C(C)C
InChI:   InChI=1/C9H16O/c1-4-5-6-9(10)7-8(2)3/h7H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.31849  SlogP: 2.7119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0357908  Sterimol/B1: 2.37499  Sterimol/B2: 2.51266  Sterimol/B3: 3.04012
  Sterimol/B4: 3.68267  Sterimol/L: 13.3583 
 
 Surface and Volume Properties
  Accessible surface: 379.868  Positive charged surface: 274.03  Negative charged surface: 105.838  Volume: 166.625
  Hydrophobic surface: 333.6  Hydrophilic surface: 46.268
 
 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.