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TYGER-ZINC02580811

 MMsINC code: MMs03950373
Type: Ionized
Formula: C9H15BrNO4-
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)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.126 g/mol  logS: -2.37315  SlogP: 0.4146  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127372  Sterimol/B1: 2.25664  Sterimol/B2: 4.12307  Sterimol/B3: 4.9403
  Sterimol/B4: 5.76566  Sterimol/L: 12.0163 
 
 Surface and Volume Properties
  Accessible surface: 462.246  Positive charged surface: 239.193  Negative charged surface: 223.053  Volume: 226
  Hydrophobic surface: 202.243  Hydrophilic surface: 260.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs03950372
TYGER-ZINC02580811