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PUBCHEM-ZINC06032178

 MMsINC code: MMs03504864
Type: Neutral
Formula: C10H15BrN2O6
SMILES:   BrC1(C)C(O)N(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C10H15BrN2O6/c1-10(11)7(16)12-9(18)13(8(10)17)6-2-4(15)5(3-14)19-6/h4-6,8,14-15,17H,2-3H2,1H3,(H,12,16,18)/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)=12.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.142 g/mol  logS: -1.10232  SlogP: -1.1017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153993  Sterimol/B1: 2.76468  Sterimol/B2: 4.05094  Sterimol/B3: 4.33954
  Sterimol/B4: 4.56022  Sterimol/L: 12.9561 
 
 Surface and Volume Properties
  Accessible surface: 466.352  Positive charged surface: 283.105  Negative charged surface: 183.247  Volume: 246.875
  Hydrophobic surface: 155.874  Hydrophilic surface: 310.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.