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PUBCHEM-ZINC04826619

 MMsINC code: MMs03176189
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.942 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: 0.0499486  Sterimol/B1: 3.34384  Sterimol/B2: 4.04125  Sterimol/B3: 4.28397
  Sterimol/B4: 4.48938  Sterimol/L: 21.3273 
 
 Surface and Volume Properties
  Accessible surface: 688.692  Positive charged surface: 506.631  Negative charged surface: 182.061  Volume: 450.125
  Hydrophobic surface: 517.867  Hydrophilic surface: 170.825
 
 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


MMs03176190
PUBCHEM-ZINC04826619