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NCID-ZINC05014857

 MMsINC code: MMs02428455
Type: Neutral
Formula: C27H44Br2O
SMILES:   BrC1C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC(Br)C1=O)C)C
InChI:   InChI=1/C27H44Br2O/c1-16(2)7-6-8-17(3)19-11-12-20-18-9-10-22-24(29)25(30)23(28)15-27(22,5)21(18)13-14-26(19,20)4/h16-24H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22-,23-,24+,26+,27+/m0/s1

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Potential Energy
Epot(MMFF94)=273.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.456 g/mol  logS: -13.0632  SlogP: 9.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108388  Sterimol/B1: 2.35818  Sterimol/B2: 4.03883  Sterimol/B3: 5.60353
  Sterimol/B4: 8.1013  Sterimol/L: 18.4719 
 
 Surface and Volume Properties
  Accessible surface: 699.005  Positive charged surface: 422.748  Negative charged surface: 276.257  Volume: 476.375
  Hydrophobic surface: 456.184  Hydrophilic surface: 242.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.