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PUBCHEM-ZINC05819950

 MMsINC code: MMs03399027
Type: Neutral
Formula: C9H16O
SMILES:   O=C\C(=C/CCCCC)\C
InChI:   InChI=1/C9H16O/c1-3-4-5-6-7-9(2)8-10/h7-8H,3-6H2,1-2H3/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.52755  SlogP: 2.7119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0609254  Sterimol/B1: 2.78028  Sterimol/B2: 3.32008  Sterimol/B3: 3.5111
  Sterimol/B4: 3.6058  Sterimol/L: 13.1538 
 
 Surface and Volume Properties
  Accessible surface: 386.619  Positive charged surface: 276.416  Negative charged surface: 110.203  Volume: 167.75
  Hydrophobic surface: 293.992  Hydrophilic surface: 92.627
 
 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.