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PUBCHEM-ZINC05599470

 MMsINC code: MMs03319500
Type: Neutral
Formula: C12H19BrN2O6
SMILES:   BrC1(CC)C(OC)N(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C12H19BrN2O6/c1-3-12(13)9(18)14-11(19)15(10(12)20-2)8-4-6(17)7(5-16)21-8/h6-8,10,16-17H,3-5H2,1-2H3,(H,14,18,19)/t6-,7+,8+,10+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=26.2274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.196 g/mol  logS: -1.64927  SlogP: -0.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16634  Sterimol/B1: 2.22306  Sterimol/B2: 4.55092  Sterimol/B3: 4.92159
  Sterimol/B4: 5.6904  Sterimol/L: 13.3708 
 
 Surface and Volume Properties
  Accessible surface: 506.228  Positive charged surface: 324.831  Negative charged surface: 181.396  Volume: 283.25
  Hydrophobic surface: 229.515  Hydrophilic surface: 276.713
 
 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.