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PUBCHEM-ZINC05457281

 MMsINC code: MMs03275252
Type: Neutral
Formula: C20H32O
SMILES:   O=C\C=C(/CCC=1C2(C(CCC=1C)C(CCC2)(C)C)C)\C
InChI:   InChI=1/C20H32O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,14,18H,6-10,12-13H2,1-5H3/b15-11+/t18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=104.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -6.77038  SlogP: 5.8547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129223  Sterimol/B1: 2.28808  Sterimol/B2: 4.00964  Sterimol/B3: 4.12534
  Sterimol/B4: 7.96011  Sterimol/L: 15.2269 
 
 Surface and Volume Properties
  Accessible surface: 528.914  Positive charged surface: 359.264  Negative charged surface: 169.65  Volume: 325.25
  Hydrophobic surface: 410.88  Hydrophilic surface: 118.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.