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ASINEX-ZINC03864723

 MMsINC code: MMs00290702
Type: Neutral
Formula: C13H19BrO
SMILES:   BrC(C(=O)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C13H19BrO/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3/t8-,9-,10+,11-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.198 g/mol  logS: -4.7405  SlogP: 3.9752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340307  Sterimol/B1: 3.33981  Sterimol/B2: 3.51995  Sterimol/B3: 4.57993
  Sterimol/B4: 4.78856  Sterimol/L: 10.7885 
 
 Surface and Volume Properties
  Accessible surface: 398.44  Positive charged surface: 255.476  Negative charged surface: 142.965  Volume: 227
  Hydrophobic surface: 288.656  Hydrophilic surface: 109.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.