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IBS-ZINC02117958

 MMsINC code: MMs01789274
Type: Neutral
Formula: C26H42O2
SMILES:   OC1CC2=CCC3C4CCC(C(CCCC(=O)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3/t17-,20-,21+,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)=156.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.62 g/mol  logS: -8.05781  SlogP: 6.3217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20898  Sterimol/B1: 2.06395  Sterimol/B2: 4.96486  Sterimol/B3: 6.69978
  Sterimol/B4: 6.92779  Sterimol/L: 15.2703 
 
 Surface and Volume Properties
  Accessible surface: 640.9  Positive charged surface: 474.371  Negative charged surface: 166.529  Volume: 417
  Hydrophobic surface: 504.493  Hydrophilic surface: 136.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.