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PUBCHEM-ZINC05973076

 MMsINC code: MMs03468578
Type: Neutral
Formula: C17H24O3
SMILES:   OC(C=C)C#CC#CC(O)\C=C/C(O)CCCCCC
InChI:   InChI=1/C17H24O3/c1-3-5-6-7-11-16(19)13-14-17(20)12-9-8-10-15(18)4-2/h4,13-20H,2-3,5-7,11H2,1H3/b14-13-/t15-,16+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=33.7951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.376 g/mol  logS: -4.43131  SlogP: 1.78852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553039  Sterimol/B1: 2.60192  Sterimol/B2: 2.70508  Sterimol/B3: 4.2433
  Sterimol/B4: 9.034  Sterimol/L: 17.2929 
 
 Surface and Volume Properties
  Accessible surface: 632.823  Positive charged surface: 383.569  Negative charged surface: 195.793  Volume: 306.875
  Hydrophobic surface: 385.144  Hydrophilic surface: 247.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.