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ENAMINE-ZINC03227496

 MMsINC code: MMs01317126
Type: Neutral
Formula: C13H13BrN2O4
SMILES:   Brc1ccc(NC(=O)COC(=O)C2NC(=O)CC2)cc1
InChI:   InChI=1/C13H13BrN2O4/c14-8-1-3-9(4-2-8)15-12(18)7-20-13(19)10-5-6-11(17)16-10/h1-4,10H,5-7H2,(H,15,18)(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=64.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.161 g/mol  logS: -3.49063  SlogP: 1.2094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019948  Sterimol/B1: 2.63938  Sterimol/B2: 3.21541  Sterimol/B3: 3.3219
  Sterimol/B4: 4.6797  Sterimol/L: 18.5417 
 
 Surface and Volume Properties
  Accessible surface: 544.098  Positive charged surface: 285.145  Negative charged surface: 258.953  Volume: 265.625
  Hydrophobic surface: 383.072  Hydrophilic surface: 161.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.