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CHEMBLOCK-ZINC00032820

 MMsINC code: MMs00485936
Type: Neutral
Formula: C13H18BrNO5
SMILES:   Brc1cc(NC2OC(CO)C(O)C(O)C2O)ccc1C
InChI:   InChI=1/C13H18BrNO5/c1-6-2-3-7(4-8(6)14)15-13-12(19)11(18)10(17)9(5-16)20-13/h2-4,9-13,15-19H,5H2,1H3/t9-,10+,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=109.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.193 g/mol  logS: -1.79425  SlogP: -0.03068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136256  Sterimol/B1: 3.98558  Sterimol/B2: 4.62  Sterimol/B3: 4.83518
  Sterimol/B4: 5.46371  Sterimol/L: 13.8695 
 
 Surface and Volume Properties
  Accessible surface: 528.167  Positive charged surface: 318.119  Negative charged surface: 210.048  Volume: 277.5
  Hydrophobic surface: 349.079  Hydrophilic surface: 179.088
 
 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.