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NCID-ZINC05760517

 MMsINC code: MMs02496083
Type: Neutral
Formula: C20H34O
SMILES:   OC\C=C(/CC\C=C(/CCC1C(CCCC1=C)(C)C)\C)\C
InChI:   InChI=1/C20H34O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h8,13,19,21H,3,6-7,9-12,14-15H2,1-2,4-5H3/b16-8+,17-13+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=97.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.491 g/mol  logS: -6.59818  SlogP: 5.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859337  Sterimol/B1: 2.39256  Sterimol/B2: 3.73306  Sterimol/B3: 4.32062
  Sterimol/B4: 7.09748  Sterimol/L: 17.3212 
 
 Surface and Volume Properties
  Accessible surface: 603.087  Positive charged surface: 425.914  Negative charged surface: 177.173  Volume: 338.25
  Hydrophobic surface: 461.499  Hydrophilic surface: 141.588
 
 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.