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PUBCHEM-ZINC04534185

 MMsINC code: MMs03130931
Type: Neutral
Formula: C16H18BrClN2O6
SMILES:   Brc1ccc2[nH]cc(OC3OC(CO)C(O)C(O)C3NC(=O)C)c2c1Cl
InChI:   InChI=1/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)/t10-,13+,14+,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.685 g/mol  logS: -3.29436  SlogP: 0.9063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113751  Sterimol/B1: 2.52393  Sterimol/B2: 2.52657  Sterimol/B3: 4.88751
  Sterimol/B4: 9.33401  Sterimol/L: 14.6001 
 
 Surface and Volume Properties
  Accessible surface: 603.37  Positive charged surface: 339.63  Negative charged surface: 259.083  Volume: 341.25
  Hydrophobic surface: 414.87  Hydrophilic surface: 188.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.