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PUBCHEM-ZINC05955945

 MMsINC code: MMs03459404
Type: Neutral
Formula: C20H28O
SMILES:   OC1CC(C)(C)\C(=C\C=C(/C=C\C=C(\C=C)/C)\C)\C(=C1)C
InChI:   InChI=1/C20H28O/c1-7-15(2)9-8-10-16(3)11-12-19-17(4)13-18(21)14-20(19,5)6/h7-13,18,21H,1,14H2,2-6H3/b10-8-,15-9+,16-11-,19-12+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=128.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.443 g/mol  logS: -7.49814  SlogP: 5.2847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136722  Sterimol/B1: 2.14974  Sterimol/B2: 3.76941  Sterimol/B3: 5.24225
  Sterimol/B4: 7.00768  Sterimol/L: 16.0587 
 
 Surface and Volume Properties
  Accessible surface: 581.254  Positive charged surface: 363.52  Negative charged surface: 217.734  Volume: 324
  Hydrophobic surface: 452.458  Hydrophilic surface: 128.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.