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PUBCHEM-ZINC06755004

 MMsINC code: MMs03851374
Type: Neutral
Formula: C21H33BrO
SMILES:   BrC1C(C2CCC3C(CCC4(C3CCC4)C)C2(CC1=O)C)(C)C
InChI:   InChI=1/C21H33BrO/c1-19(2)17-8-7-13-14-6-5-10-20(14,3)11-9-15(13)21(17,4)12-16(23)18(19)22/h13-15,17-18H,5-12H2,1-4H3/t13-,14+,15+,17+,18+,20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=167.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.398 g/mol  logS: -8.44677  SlogP: 6.4177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28722  Sterimol/B1: 2.35425  Sterimol/B2: 3.89912  Sterimol/B3: 5.91459
  Sterimol/B4: 6.06126  Sterimol/L: 12.5083 
 
 Surface and Volume Properties
  Accessible surface: 515.161  Positive charged surface: 329.626  Negative charged surface: 185.535  Volume: 351.375
  Hydrophobic surface: 364.451  Hydrophilic surface: 150.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.