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ALFAAESAR-ZINC01589672

 MMsINC code: MMs00021416
Type: Neutral
Formula: C9H17BrO2
SMILES:   BrC(CCCCCC)C(OC)=O
InChI:   InChI=1/C9H17BrO2/c1-3-4-5-6-7-8(10)9(11)12-2/h8H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.137 g/mol  logS: -3.6821  SlogP: 3.3132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419985  Sterimol/B1: 2.54984  Sterimol/B2: 3.07386  Sterimol/B3: 3.51456
  Sterimol/B4: 4.59061  Sterimol/L: 15.5039 
 
 Surface and Volume Properties
  Accessible surface: 452.285  Positive charged surface: 301.771  Negative charged surface: 150.514  Volume: 208.625
  Hydrophobic surface: 314.711  Hydrophilic surface: 137.574
 
 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.