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PUBCHEM-ZINC05275914

 MMsINC code: MMs03230156
Type: Neutral
Formula: C21H29BrO3
SMILES:   BrCC(OC1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C)=O
InChI:   InChI=1/C21H29BrO3/c1-20-9-7-14(25-19(24)12-22)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h3,14-17H,4-12H2,1-2H3/t14-,15+,16-,17-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.364 g/mol  logS: -5.21516  SlogP: 4.825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149582  Sterimol/B1: 3.99929  Sterimol/B2: 4.10345  Sterimol/B3: 4.65659
  Sterimol/B4: 4.6747  Sterimol/L: 17.1635 
 
 Surface and Volume Properties
  Accessible surface: 583.006  Positive charged surface: 354.714  Negative charged surface: 228.292  Volume: 362.75
  Hydrophobic surface: 388.834  Hydrophilic surface: 194.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.