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NCID-ZINC01610919

 MMsINC code: MMs02261718
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)=102.542 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: 0.150111  Sterimol/B1: 2.0542  Sterimol/B2: 3.86796  Sterimol/B3: 4.06646
  Sterimol/B4: 9.68224  Sterimol/L: 14.0279 
 
 Surface and Volume Properties
  Accessible surface: 593.198  Positive charged surface: 420.549  Negative charged surface: 172.649  Volume: 340.125
  Hydrophobic surface: 454.359  Hydrophilic surface: 138.839
 
 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.