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PUBCHEM-ZINC04826626

 MMsINC code: MMs03176193
Type: Neutral
Formula: C28H46O2
SMILES:   OC(=O)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H46O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-21-17-20(26(29)30)13-15-27(21,4)25(22)14-16-28(23,24)5/h9,18-20,22-25H,6-8,10-17H2,1-5H3,(H,29,30)/t19-,20-,22+,23+,24-,25+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.674 g/mol  logS: -10.6053  SlogP: 7.7286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766846  Sterimol/B1: 2.28436  Sterimol/B2: 3.30825  Sterimol/B3: 4.12852
  Sterimol/B4: 8.85688  Sterimol/L: 18.344 
 
 Surface and Volume Properties
  Accessible surface: 688.701  Positive charged surface: 507.018  Negative charged surface: 181.683  Volume: 449.375
  Hydrophobic surface: 513.788  Hydrophilic surface: 174.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03176194
PUBCHEM-ZINC04826626