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PUBCHEM-ZINC02242759

 MMsINC code: MMs02884514
Type: Neutral
Formula: C8H15BrO2
SMILES:   BrC(CCCCCC)C(O)=O
InChI:   InChI=1/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=7.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.11 g/mol  logS: -3.26977  SlogP: 3.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546634  Sterimol/B1: 2.4867  Sterimol/B2: 3.08238  Sterimol/B3: 3.71822
  Sterimol/B4: 3.89986  Sterimol/L: 14.1858 
 
 Surface and Volume Properties
  Accessible surface: 414.056  Positive charged surface: 245.513  Negative charged surface: 168.542  Volume: 189.625
  Hydrophobic surface: 219.857  Hydrophilic surface: 194.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02884515
PUBCHEM-ZINC02242759