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APOLLO-ZINC04288052

 MMsINC code: MMs00058461
Type: Neutral
Formula: C28H47BrO
SMILES:   BrC1CC2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CCC2(CC1=O)C)C
InChI:   InChI=1/C28H47BrO/c1-18(2)8-7-9-19(3)21-10-11-22-20-12-14-26(4)17-25(30)24(29)16-28(26,6)23(20)13-15-27(21,22)5/h18-24H,7-17H2,1-6H3/t19-,20+,21+,22-,23+,24+,26-,27+,28+/m0/s1

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Potential Energy
Epot(MMFF94)=214.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.587 g/mol  logS: -12.6802  SlogP: 8.8602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843441  Sterimol/B1: 3.61385  Sterimol/B2: 3.62323  Sterimol/B3: 4.36062
  Sterimol/B4: 8.44563  Sterimol/L: 18.1903 
 
 Surface and Volume Properties
  Accessible surface: 705.002  Positive charged surface: 456.543  Negative charged surface: 248.459  Volume: 470.375
  Hydrophobic surface: 492.462  Hydrophilic surface: 212.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.