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PUBCHEM-ZINC05964157

 MMsINC code: MMs03464508
Type: Neutral
Formula: C20H32O
SMILES:   OC\C=C(/CC\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)\C
InChI:   InChI=1/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h8,11-13,21H,6-7,9-10,14-15H2,1-5H3/b12-11+,16-8+,17-13+

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Potential Energy
Epot(MMFF94)=80.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -6.65707  SlogP: 5.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600933  Sterimol/B1: 2.24753  Sterimol/B2: 2.65475  Sterimol/B3: 4.79702
  Sterimol/B4: 7.02881  Sterimol/L: 17.6699 
 
 Surface and Volume Properties
  Accessible surface: 608.485  Positive charged surface: 435.661  Negative charged surface: 172.824  Volume: 334.125
  Hydrophobic surface: 486.932  Hydrophilic surface: 121.553
 
 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.