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PUBCHEM-ZINC06755006

 MMsINC code: MMs03851375
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-/m0/s1

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Potential Energy
Epot(MMFF94)=145.881 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: 0.165025  Sterimol/B1: 2.6545  Sterimol/B2: 3.73493  Sterimol/B3: 4.8756
  Sterimol/B4: 5.32026  Sterimol/L: 13.5011 
 
 Surface and Volume Properties
  Accessible surface: 526.19  Positive charged surface: 323.749  Negative charged surface: 202.441  Volume: 351
  Hydrophobic surface: 367.369  Hydrophilic surface: 158.821
 
 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.