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PUBCHEM-ZINC05819752

 MMsINC code: MMs03398856
Type: Neutral
Formula: C17H22O
SMILES:   OCCCC#CC#C\C=C/C=C/C=C/CCCC
InChI:   InChI=1/C17H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h5-10,18H,2-4,15-17H2,1H3/b6-5+,8-7+,10-9-

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Potential Energy
Epot(MMFF94)=16.8328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.362 g/mol  logS: -6.5928  SlogP: 3.62452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177544  Sterimol/B1: 2.46925  Sterimol/B2: 2.47833  Sterimol/B3: 4.25921
  Sterimol/B4: 8.923  Sterimol/L: 20.3609 
 
 Surface and Volume Properties
  Accessible surface: 619.073  Positive charged surface: 387.452  Negative charged surface: 184.983  Volume: 289.875
  Hydrophobic surface: 514.469  Hydrophilic surface: 104.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.