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PUBCHEM-ZINC04532952

 MMsINC code: MMs03130477
Type: Neutral
Formula: C26H42O
SMILES:   O=C1CCC2(C3C(C4CCC(CCCCC(C)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C26H42O/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3/h17-19,22-24H,5-16H2,1-4H3/t19-,22-,23-,24-,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.621 g/mol  logS: -10.6691  SlogP: 7.3509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145052  Sterimol/B1: 2.99396  Sterimol/B2: 3.59106  Sterimol/B3: 5.52699
  Sterimol/B4: 7.54895  Sterimol/L: 17.3171 
 
 Surface and Volume Properties
  Accessible surface: 652.888  Positive charged surface: 474.148  Negative charged surface: 178.74  Volume: 411.125
  Hydrophobic surface: 537.081  Hydrophilic surface: 115.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.