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ENAMINE-ZINC03279248

 MMsINC code: MMs01347017
Type: Neutral
Formula: C13H13BrN2O6
SMILES:   Brc1oc(cc1)C(=O)NCC(OCC(=O)N1CCCC1=O)=O
InChI:   InChI=1/C13H13BrN2O6/c14-9-4-3-8(22-9)13(20)15-6-12(19)21-7-11(18)16-5-1-2-10(16)17/h3-4H,1-2,5-7H2,(H,15,20)

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Potential Energy
Epot(MMFF94)=31.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.159 g/mol  logS: -3.77882  SlogP: 0.4641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00976126  Sterimol/B1: 2.6068  Sterimol/B2: 2.86305  Sterimol/B3: 3.371
  Sterimol/B4: 6.19296  Sterimol/L: 19.0975 
 
 Surface and Volume Properties
  Accessible surface: 583.213  Positive charged surface: 310.672  Negative charged surface: 272.541  Volume: 283.75
  Hydrophobic surface: 401.83  Hydrophilic surface: 181.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.