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CHEMBLOCK-ZINC04343276

 MMsINC code: MMs00547933
Type: Neutral
Formula: C15H23BrOS
SMILES:   BrCCCCCCCCCCC(=O)c1sccc1
InChI:   InChI=1/C15H23BrOS/c16-12-8-6-4-2-1-3-5-7-10-14(17)15-11-9-13-18-15/h9,11,13H,1-8,10,12H2

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Potential Energy
Epot(MMFF94)=20.2988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.318 g/mol  logS: -5.65332  SlogP: 5.8366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0140012  Sterimol/B1: 2.37457  Sterimol/B2: 2.37645  Sterimol/B3: 3.57565
  Sterimol/B4: 3.82842  Sterimol/L: 22.2776 
 
 Surface and Volume Properties
  Accessible surface: 606.463  Positive charged surface: 348.589  Negative charged surface: 257.874  Volume: 303.75
  Hydrophobic surface: 479.957  Hydrophilic surface: 126.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.