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PUBCHEM-ZINC03074785

 MMsINC code: MMs02989834
Type: Neutral
Formula: C10H16O
SMILES:   O=C\C(=C/C=C/CCCC)\C
InChI:   InChI=1/C10H16O/c1-3-4-5-6-7-8-10(2)9-11/h6-9H,3-5H2,1-2H3/b7-6+,10-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -3.14505  SlogP: 2.878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485759  Sterimol/B1: 2.51944  Sterimol/B2: 3.0171  Sterimol/B3: 3.98075
  Sterimol/B4: 4.17563  Sterimol/L: 14.287 
 
 Surface and Volume Properties
  Accessible surface: 406.356  Positive charged surface: 273.484  Negative charged surface: 132.873  Volume: 180.5
  Hydrophobic surface: 313.231  Hydrophilic surface: 93.125
 
 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.