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NCID-ZINC01596771

 MMsINC code: MMs02250723
Type: Neutral
Formula: C19H26OS
SMILES:   s1cccc1Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C19H26OS/c1-18(2,3)15-11-13(10-14-8-7-9-21-14)12-16(17(15)20)19(4,5)6/h7-9,11-12,20H,10H2,1-6H3

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Potential Energy
Epot(MMFF94)=101.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.482 g/mol  logS: -6.04479  SlogP: 5.63947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199106  Sterimol/B1: 2.3072  Sterimol/B2: 3.47006  Sterimol/B3: 3.94763
  Sterimol/B4: 9.69218  Sterimol/L: 12.6221 
 
 Surface and Volume Properties
  Accessible surface: 555.88  Positive charged surface: 338.102  Negative charged surface: 217.778  Volume: 317.875
  Hydrophobic surface: 442.188  Hydrophilic surface: 113.692
 
 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.