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TYGER-ZINC02580811

 MMsINC code: MMs03950372
Type: Neutral
Formula: C9H16BrNO4
SMILES:   BrCCC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C9H16BrNO4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=22.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.134 g/mol  logS: -2.1127  SlogP: 1.7493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103054  Sterimol/B1: 3.2807  Sterimol/B2: 3.36942  Sterimol/B3: 3.56357
  Sterimol/B4: 6.45511  Sterimol/L: 13.1283 
 
 Surface and Volume Properties
  Accessible surface: 471.933  Positive charged surface: 260.44  Negative charged surface: 211.492  Volume: 224.625
  Hydrophobic surface: 201.594  Hydrophilic surface: 270.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03950373
TYGER-ZINC02580811