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PUBCHEM-ZINC05766333

 MMsINC code: MMs03379535
Type: Neutral
Formula: C20H30O2
SMILES:   OC(\C(=C/CC=1C(CCCC=1C)(C)C)\C)C#C\C(=C/CO)\C
InChI:   InChI=1/C20H30O2/c1-15(12-14-21)8-11-19(22)17(3)9-10-18-16(2)7-6-13-20(18,4)5/h9,12,19,21-22H,6-7,10,13-14H2,1-5H3/b15-12+,17-9-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -5.11433  SlogP: 4.15231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981112  Sterimol/B1: 2.20614  Sterimol/B2: 3.64836  Sterimol/B3: 4.97237
  Sterimol/B4: 7.18824  Sterimol/L: 18.2834 
 
 Surface and Volume Properties
  Accessible surface: 602.574  Positive charged surface: 421.103  Negative charged surface: 181.471  Volume: 337.125
  Hydrophobic surface: 446.126  Hydrophilic surface: 156.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.