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PUBCHEM-ZINC03975381

 MMsINC code: MMs03086121
Type: Neutral
Formula: C19H29BrO2
SMILES:   BrC1CC2C3C(CCC2(C)C1=O)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.343 g/mol  logS: -5.75822  SlogP: 4.7524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130487  Sterimol/B1: 1.969  Sterimol/B2: 3.9644  Sterimol/B3: 5.09589
  Sterimol/B4: 5.54347  Sterimol/L: 15.2025 
 
 Surface and Volume Properties
  Accessible surface: 524.101  Positive charged surface: 319.577  Negative charged surface: 204.524  Volume: 328.875
  Hydrophobic surface: 330.142  Hydrophilic surface: 193.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.