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ALFAAESAR-ZINC03831332

 MMsINC code: MMs00024302
Type: Neutral
Formula: C31H46O2
SMILES:   O=C1c2c(cccc2)C(=O)C(C)=C1C\C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C
InChI:   InChI=1/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.707 g/mol  logS: -12.0701  SlogP: 9.1576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376343  Sterimol/B1: 2.33969  Sterimol/B2: 4.23396  Sterimol/B3: 6.23955
  Sterimol/B4: 8.43925  Sterimol/L: 24.0347 
 
 Surface and Volume Properties
  Accessible surface: 870.287  Positive charged surface: 603.092  Negative charged surface: 267.196  Volume: 508.375
  Hydrophobic surface: 728.141  Hydrophilic surface: 142.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.