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ALFAAESAR-ZINC02046222

 MMsINC code: MMs00022551
Type: Neutral
Formula: C10H19BrO2
SMILES:   BrC(CCCCCC)C(OCC)=O
InChI:   InChI=1/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.164 g/mol  logS: -4.00931  SlogP: 3.7033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04385  Sterimol/B1: 2.56277  Sterimol/B2: 2.97965  Sterimol/B3: 3.82285
  Sterimol/B4: 5.1598  Sterimol/L: 16.7724 
 
 Surface and Volume Properties
  Accessible surface: 488.061  Positive charged surface: 317.332  Negative charged surface: 170.729  Volume: 223.875
  Hydrophobic surface: 330.865  Hydrophilic surface: 157.196
 
 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.