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PUBCHEM-ZINC05925465

 MMsINC code: MMs03446191
Type: Neutral
Formula: C29H44O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(CC)C)Cc1cc(cc(C(C)(C)C)c1O)C(CC)C
InChI:   InChI=1/C29H44O2/c1-11-18(3)20-13-22(26(30)24(16-20)28(5,6)7)15-23-14-21(19(4)12-2)17-25(27(23)31)29(8,9)10/h13-14,16-19,30-31H,11-12,15H2,1-10H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.669 g/mol  logS: -9.91533  SlogP: 8.31057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157717  Sterimol/B1: 2.34542  Sterimol/B2: 3.23876  Sterimol/B3: 5.63831
  Sterimol/B4: 10.3696  Sterimol/L: 14.0906 
 
 Surface and Volume Properties
  Accessible surface: 732.73  Positive charged surface: 534.633  Negative charged surface: 198.097  Volume: 480
  Hydrophobic surface: 530.824  Hydrophilic surface: 201.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.