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IBS-ZINC02123922

 MMsINC code: MMs01790865
Type: Neutral
Formula: C26H38O2
SMILES:   O=C1CCC2(C(=C1)C(CC1C3CC4CCCCC4(C(=O)C)C3(CCC12)C)C)C
InChI:   InChI=1/C26H38O2/c1-16-13-20-21(24(3)11-8-19(28)15-22(16)24)9-12-25(4)23(20)14-18-7-5-6-10-26(18,25)17(2)27/h15-16,18,20-21,23H,5-14H2,1-4H3/t16-,18-,20+,21-,23-,24+,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.588 g/mol  logS: -8.17621  SlogP: 6.1398  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173519  Sterimol/B1: 2.42381  Sterimol/B2: 4.4478  Sterimol/B3: 4.80037
  Sterimol/B4: 7.41251  Sterimol/L: 15.6417 
 
 Surface and Volume Properties
  Accessible surface: 584.001  Positive charged surface: 394.269  Negative charged surface: 189.731  Volume: 394.75
  Hydrophobic surface: 467.496  Hydrophilic surface: 116.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.