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NCID-ZINC01592671

 MMsINC code: MMs02247119
Type: Neutral
Formula: C6H11BrO2
SMILES:   BrC(C(CC)C)C(O)=O
InChI:   InChI=1/C6H11BrO2/c1-3-4(2)5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=18.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.056 g/mol  logS: -1.92588  SlogP: 2.3005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145113  Sterimol/B1: 3.00237  Sterimol/B2: 3.17442  Sterimol/B3: 3.43565
  Sterimol/B4: 4.88246  Sterimol/L: 10.5113 
 
 Surface and Volume Properties
  Accessible surface: 336.779  Positive charged surface: 165.273  Negative charged surface: 171.506  Volume: 151.375
  Hydrophobic surface: 132.837  Hydrophilic surface: 203.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02247120
NCID-ZINC01592671