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NCID-ZINC01592673

 MMsINC code: MMs02247123
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)=28.3098 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: 0.178477  Sterimol/B1: 2.56237  Sterimol/B2: 3.11929  Sterimol/B3: 3.64171
  Sterimol/B4: 4.97117  Sterimol/L: 10.4505 
 
 Surface and Volume Properties
  Accessible surface: 330.482  Positive charged surface: 170.29  Negative charged surface: 160.191  Volume: 150.25
  Hydrophobic surface: 133.646  Hydrophilic surface: 196.836
 
 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


MMs02247124
NCID-ZINC01592673