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PUBCHEM-ZINC03121796

 MMsINC code: MMs02996547
Type: Neutral
Formula: C12H18O
SMILES:   O=C1C(C)=C(C)C(C)(C)C(C)=C1C
InChI:   InChI=1/C12H18O/c1-7-9(3)12(5,6)10(4)8(2)11(7)13/h1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.00288  SlogP: 3.2681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19376  Sterimol/B1: 3.28487  Sterimol/B2: 3.62768  Sterimol/B3: 3.87878
  Sterimol/B4: 5.38156  Sterimol/L: 9.71459 
 
 Surface and Volume Properties
  Accessible surface: 383.497  Positive charged surface: 243.254  Negative charged surface: 140.243  Volume: 201.125
  Hydrophobic surface: 315.672  Hydrophilic surface: 67.825
 
 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.