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NCID-ZINC04743106

 MMsINC code: MMs02399390
Type: Neutral
Formula: C27H45BrO
SMILES:   BrC1CC2(C(CC1=O)CCC1C3CCC(C(CCCC(C)C)C)C3(CCC12)C)C
InChI:   InChI=1/C27H45BrO/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-25(29)24(28)16-27(19,5)23(20)13-14-26(21,22)4/h17-24H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23-,24+,26-,27+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.56 g/mol  logS: -12.165  SlogP: 8.4701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823407  Sterimol/B1: 3.1379  Sterimol/B2: 4.05661  Sterimol/B3: 4.41808
  Sterimol/B4: 7.02655  Sterimol/L: 19.362 
 
 Surface and Volume Properties
  Accessible surface: 683.215  Positive charged surface: 448.701  Negative charged surface: 234.513  Volume: 452.25
  Hydrophobic surface: 490.146  Hydrophilic surface: 193.069
 
 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.