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PUBCHEM-ZINC05456964

 MMsINC code: MMs03275096
Type: Neutral
Formula: C20H30O
SMILES:   OC\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C
InChI:   InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13-

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Potential Energy
Epot(MMFF94)=90.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.459 g/mol  logS: -7.39905  SlogP: 5.5103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144807  Sterimol/B1: 2.48713  Sterimol/B2: 3.07133  Sterimol/B3: 5.96622
  Sterimol/B4: 6.32398  Sterimol/L: 15.3555 
 
 Surface and Volume Properties
  Accessible surface: 589.019  Positive charged surface: 420.048  Negative charged surface: 168.971  Volume: 328.75
  Hydrophobic surface: 480.119  Hydrophilic surface: 108.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.