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NCID-ZINC05411672

 MMsINC code: MMs02460317
Type: Neutral
Formula: C11H17BrN2O6
SMILES:   BrC1(C)C(OC)N(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C11H17BrN2O6/c1-11(12)8(17)13-10(18)14(9(11)19-2)7-3-5(16)6(4-15)20-7/h5-7,9,15-16H,3-4H2,1-2H3,(H,13,17,18)/t5-,6-,7-,9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=19.8873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.169 g/mol  logS: -1.4475  SlogP: -0.4476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292735  Sterimol/B1: 2.38381  Sterimol/B2: 3.3443  Sterimol/B3: 6.06846
  Sterimol/B4: 6.09292  Sterimol/L: 12.3392 
 
 Surface and Volume Properties
  Accessible surface: 484.504  Positive charged surface: 311.24  Negative charged surface: 173.265  Volume: 267.25
  Hydrophobic surface: 211.811  Hydrophilic surface: 272.693
 
 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.