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PUBCHEM-ZINC05275571

 MMsINC code: MMs03229960
Type: Neutral
Formula: C19H27BrO2
SMILES:   BrC1C2(C(C3C(C1=O)C1(C(CC(=O)CC1)CC3)C)CCC2)C
InChI:   InChI=1/C19H27BrO2/c1-18-9-7-12(21)10-11(18)5-6-13-14-4-3-8-19(14,2)17(20)16(22)15(13)18/h11,13-15,17H,3-10H2,1-2H3/t11-,13+,14-,15-,17+,18-,19+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.327 g/mol  logS: -5.02551  SlogP: 4.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165486  Sterimol/B1: 2.07795  Sterimol/B2: 5.0402  Sterimol/B3: 5.06349
  Sterimol/B4: 5.21952  Sterimol/L: 13.2441 
 
 Surface and Volume Properties
  Accessible surface: 497.023  Positive charged surface: 299.417  Negative charged surface: 197.607  Volume: 318.875
  Hydrophobic surface: 340.007  Hydrophilic surface: 157.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.