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PUBCHEM-ZINC06008165

 MMsINC code: MMs03486571
Type: Neutral
Formula: C26H30O3
SMILES:   O(C)c1ccc(cc1)\C=C\1/CC2C3C(CCC2(C)C/1O)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C26H30O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,13-14,22-25,27-28H,5,9,11-12,15H2,1-2H3/b18-13-/t22-,23+,24-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.523 g/mol  logS: -6.03046  SlogP: 5.31127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842227  Sterimol/B1: 1.98814  Sterimol/B2: 3.46454  Sterimol/B3: 4.7946
  Sterimol/B4: 6.14124  Sterimol/L: 20.41 
 
 Surface and Volume Properties
  Accessible surface: 644.815  Positive charged surface: 448.375  Negative charged surface: 196.44  Volume: 391.625
  Hydrophobic surface: 546.578  Hydrophilic surface: 98.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.