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PUBCHEM-ZINC06524060

 MMsINC code: MMs03782134
Type: Neutral
Formula: C9H10BrFN2O4
SMILES:   BrC1=CN(C2OC(CC2F)CO)C(=O)NC1=O
InChI:   InChI=1/C9H10BrFN2O4/c10-5-2-13(9(16)12-7(5)15)8-6(11)1-4(3-14)17-8/h2,4,6,8,14H,1,3H2,(H,12,15,16)/t4-,6-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.091 g/mol  logS: -1.96127  SlogP: 0.7487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141133  Sterimol/B1: 2.85358  Sterimol/B2: 3.52358  Sterimol/B3: 4.23298
  Sterimol/B4: 4.42836  Sterimol/L: 12.9188 
 
 Surface and Volume Properties
  Accessible surface: 433.121  Positive charged surface: 217.861  Negative charged surface: 215.259  Volume: 216.125
  Hydrophobic surface: 235.611  Hydrophilic surface: 197.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.