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PUBCHEM-ZINC05223661

 MMsINC code: MMs03225180
Type: Neutral
Formula: C11H14BrNO4
SMILES:   Brc1ccc(NC2OC(CO)C(O)C2O)cc1
InChI:   InChI=1/C11H14BrNO4/c12-6-1-3-7(4-2-6)13-11-10(16)9(15)8(5-14)17-11/h1-4,8-11,13-16H,5H2/t8-,9+,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=86.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.14 g/mol  logS: -1.83632  SlogP: 0.3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917259  Sterimol/B1: 2.24344  Sterimol/B2: 3.32942  Sterimol/B3: 4.15938
  Sterimol/B4: 5.35571  Sterimol/L: 14.4325 
 
 Surface and Volume Properties
  Accessible surface: 481.272  Positive charged surface: 274.735  Negative charged surface: 206.536  Volume: 234.625
  Hydrophobic surface: 334.823  Hydrophilic surface: 146.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.