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PUBCHEM-ZINC03872247

 MMsINC code: MMs03081106
Type: Neutral
Formula: C17H22O2
SMILES:   OC(C=C)C#CC#C\C=C/C(O)CCCCCC=C
InChI:   InChI=1/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h3-4,12,15-19H,1-2,5-7,11,14H2/b15-12-/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=22.3601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.361 g/mol  logS: -4.79647  SlogP: 2.59372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596024  Sterimol/B1: 2.72912  Sterimol/B2: 2.79708  Sterimol/B3: 3.98317
  Sterimol/B4: 9.82716  Sterimol/L: 15.5151 
 
 Surface and Volume Properties
  Accessible surface: 617.954  Positive charged surface: 357.56  Negative charged surface: 216.351  Volume: 293.375
  Hydrophobic surface: 406.951  Hydrophilic surface: 211.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.