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PUBCHEM-ZINC02033563

 MMsINC code: MMs02860049
Type: Neutral
Formula: C6H11BrO2
SMILES:   BrC(C(C)(C)C)C(O)=O
InChI:   InChI=1/C6H11BrO2/c1-6(2,3)4(7)5(8)9/h4H,1-3H3,(H,8,9)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=30.0264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.056 g/mol  logS: -1.61243  SlogP: 2.3005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428994  Sterimol/B1: 2.03769  Sterimol/B2: 3.10332  Sterimol/B3: 3.69217
  Sterimol/B4: 6.12769  Sterimol/L: 9.07156 
 
 Surface and Volume Properties
  Accessible surface: 320.074  Positive charged surface: 160.131  Negative charged surface: 159.943  Volume: 150.125
  Hydrophobic surface: 121.667  Hydrophilic surface: 198.407
 
 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


MMs02860050
PUBCHEM-ZINC02033563