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NCID-ZINC04896657

 MMsINC code: MMs02413713
Type: Neutral
Formula: C10H14BrFN2O6
SMILES:   BrC1(F)C(OC)N(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C10H14BrFN2O6/c1-19-8-10(11,12)7(17)13-9(18)14(8)6-2-4(16)5(3-15)20-6/h4-6,8,15-16H,2-3H2,1H3,(H,13,17,18)/t4-,5-,6-,8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.132 g/mol  logS: -1.49994  SlogP: -0.5405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220552  Sterimol/B1: 2.33008  Sterimol/B2: 2.52831  Sterimol/B3: 5.8891
  Sterimol/B4: 6.65588  Sterimol/L: 12.3189 
 
 Surface and Volume Properties
  Accessible surface: 470.218  Positive charged surface: 282.01  Negative charged surface: 188.208  Volume: 252.375
  Hydrophobic surface: 183.655  Hydrophilic surface: 286.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.