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PUBCHEM-ZINC06494996

 MMsINC code: MMs03767641
Type: Neutral
Formula: C9H11BrN2O4
SMILES:   Br\C=C/C1=CN(CC(O)CO)C(=O)NC1=O
InChI:   InChI=1/C9H11BrN2O4/c10-2-1-6-3-12(4-7(14)5-13)9(16)11-8(6)15/h1-3,7,13-14H,4-5H2,(H,11,15,16)/b2-1-/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=33.5663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.101 g/mol  logS: -1.27767  SlogP: -0.2072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940248  Sterimol/B1: 3.17004  Sterimol/B2: 3.7982  Sterimol/B3: 4.10037
  Sterimol/B4: 4.96074  Sterimol/L: 12.4601 
 
 Surface and Volume Properties
  Accessible surface: 433.395  Positive charged surface: 233.185  Negative charged surface: 200.21  Volume: 214.5
  Hydrophobic surface: 235.482  Hydrophilic surface: 197.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.