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ASINEX-ZINC04180764

 MMsINC code: MMs00315536
Type: Neutral
Formula: C12H16BrNO5
SMILES:   Brc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1
InChI:   InChI=1/C12H16BrNO5/c13-6-1-3-7(4-2-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5H2/t8-,9+,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=101.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.166 g/mol  logS: -1.63378  SlogP: -0.3391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174895  Sterimol/B1: 2.47239  Sterimol/B2: 4.09949  Sterimol/B3: 5.1577
  Sterimol/B4: 6.0109  Sterimol/L: 14.4144 
 
 Surface and Volume Properties
  Accessible surface: 501.416  Positive charged surface: 292.498  Negative charged surface: 208.918  Volume: 261.125
  Hydrophobic surface: 324.619  Hydrophilic surface: 176.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.