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PUBCHEM-ZINC05757669

 MMsINC code: MMs03372729
Type: Neutral
Formula: C20H30O2
SMILES:   OC1(CC(CC=C1C)C(C)=C)C1(O)CC(CC=C1C)C(C)=C
InChI:   InChI=1/C20H30O2/c1-13(2)17-9-7-15(5)19(21,11-17)20(22)12-18(14(3)4)10-8-16(20)6/h7-8,17-18,21-22H,1,3,9-12H2,2,4-6H3/t17-,18-,19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=175.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -3.74298  SlogP: 4.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204899  Sterimol/B1: 2.23766  Sterimol/B2: 3.01191  Sterimol/B3: 4.82025
  Sterimol/B4: 8.11986  Sterimol/L: 13.1927 
 
 Surface and Volume Properties
  Accessible surface: 524.883  Positive charged surface: 364.142  Negative charged surface: 160.741  Volume: 322.25
  Hydrophobic surface: 418.946  Hydrophilic surface: 105.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.