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PUBCHEM-ZINC03611012

 MMsINC code: MMs03021967
Type: Neutral
Formula: C23H26O2S
SMILES:   S(c1cc(ccc1)COC(=O)C1C(C)(C)C1C=C(C)C)c1ccccc1
InChI:   InChI=1/C23H26O2S/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=85.0085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.525 g/mol  logS: -7.28981  SlogP: 6.3858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121491  Sterimol/B1: 1.9893  Sterimol/B2: 4.46494  Sterimol/B3: 6.84801
  Sterimol/B4: 6.94466  Sterimol/L: 16.1701 
 
 Surface and Volume Properties
  Accessible surface: 695.385  Positive charged surface: 408.689  Negative charged surface: 286.696  Volume: 384.75
  Hydrophobic surface: 625.21  Hydrophilic surface: 70.175
 
 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.