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PUBCHEM-ZINC06313458

 MMsINC code: MMs03670074
Type: Neutral
Formula: C25H30O3S
SMILES:   s1cccc1C(c1ccc(O)cc1O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C25H30O3S/c1-24(2,3)18-12-15(13-19(23(18)28)25(4,5)6)22(21-8-7-11-29-21)17-10-9-16(26)14-20(17)27/h7-14,22,26-28H,1-6H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=166.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.578 g/mol  logS: -6.96335  SlogP: 6.6401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.406056  Sterimol/B1: 2.54535  Sterimol/B2: 5.57411  Sterimol/B3: 6.76324
  Sterimol/B4: 9.05403  Sterimol/L: 13.4261 
 
 Surface and Volume Properties
  Accessible surface: 656.197  Positive charged surface: 403.286  Negative charged surface: 252.911  Volume: 407.125
  Hydrophobic surface: 459.801  Hydrophilic surface: 196.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.