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PUBCHEM-ZINC06655420

 MMsINC code: MMs03835144
Type: Neutral
Formula: C9H16O
SMILES:   O=C(\C(=C/CCC)\CC)C
InChI:   InChI=1/C9H16O/c1-4-6-7-9(5-2)8(3)10/h7H,4-6H2,1-3H3/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.836 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: 0.122044  Sterimol/B1: 3.05442  Sterimol/B2: 3.32468  Sterimol/B3: 3.86885
  Sterimol/B4: 4.71172  Sterimol/L: 11.1051 
 
 Surface and Volume Properties
  Accessible surface: 376.819  Positive charged surface: 258.201  Negative charged surface: 118.618  Volume: 168
  Hydrophobic surface: 296.634  Hydrophilic surface: 80.185
 
 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.