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IBS-ZINC02139638

 MMsINC code: MMs01794587
Type: Neutral
Formula: C26H36O4
SMILES:   O=C1C2C3CC4C(C2C(=O)CC1)(C=C3C(C)C)CCC1C(CCCC14C)(C(O)=O)C
InChI:   InChI=1/C26H36O4/c1-14(2)16-13-26-11-8-19-24(3,9-5-10-25(19,4)23(29)30)20(26)12-15(16)21-17(27)6-7-18(28)22(21)26/h13-15,19-22H,5-12H2,1-4H3,(H,29,30)/t15-,19-,20-,21-,22+,24-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.57 g/mol  logS: -5.63149  SlogP: 5.0604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178642  Sterimol/B1: 3.93351  Sterimol/B2: 4.21812  Sterimol/B3: 4.81589
  Sterimol/B4: 6.18392  Sterimol/L: 14.61 
 
 Surface and Volume Properties
  Accessible surface: 583.506  Positive charged surface: 403.631  Negative charged surface: 179.874  Volume: 403.5
  Hydrophobic surface: 405.116  Hydrophilic surface: 178.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01794588
IBS-ZINC02139638