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PUBCHEM-ZINC05857293

 MMsINC code: MMs03420394
Type: Neutral
Formula: C14H17BrN2O6
SMILES:   BrC1=CN(C2CC(COC(=O)C)C(OC(=O)C)C2)C(=O)NC1=O
InChI:   InChI=1/C14H17BrN2O6/c1-7(18)22-6-9-3-10(4-12(9)23-8(2)19)17-5-11(15)13(20)16-14(17)21/h5,9-10,12H,3-4,6H2,1-2H3,(H,16,20,21)/t9-,10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.202 g/mol  logS: -2.92591  SlogP: 1.1568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158336  Sterimol/B1: 2.11715  Sterimol/B2: 3.83377  Sterimol/B3: 3.90731
  Sterimol/B4: 10.3345  Sterimol/L: 15.0862 
 
 Surface and Volume Properties
  Accessible surface: 583.255  Positive charged surface: 316.123  Negative charged surface: 267.133  Volume: 303.875
  Hydrophobic surface: 406.385  Hydrophilic surface: 176.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.