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PUBCHEM-ZINC05785388

 MMsINC code: MMs03385259
Type: Neutral
Formula: C21H34O3
SMILES:   O1C(=O)C(C)=C(O)C(C)=C1/C(=C/C(CC(CC(CCC)C)C)C)/C
InChI:   InChI=1/C21H34O3/c1-8-9-13(2)10-14(3)11-15(4)12-16(5)20-17(6)19(22)18(7)21(23)24-20/h12-15,22H,8-11H2,1-7H3/b16-12+/t13-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=81.5159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -7.24871  SlogP: 6.0841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084024  Sterimol/B1: 2.60246  Sterimol/B2: 2.84299  Sterimol/B3: 6.14891
  Sterimol/B4: 6.40767  Sterimol/L: 18.746 
 
 Surface and Volume Properties
  Accessible surface: 647.858  Positive charged surface: 433.898  Negative charged surface: 213.96  Volume: 370.25
  Hydrophobic surface: 476.365  Hydrophilic surface: 171.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.