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ENAMINE-ZINC03297026

 MMsINC code: MMs01356495
Type: Neutral
Formula: C13H13BrN2O4
SMILES:   Brc1ccccc1NC(=O)COC(=O)C1NC(=O)CC1
InChI:   InChI=1/C13H13BrN2O4/c14-8-3-1-2-4-9(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)=70.9111 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: 0.0193406  Sterimol/B1: 2.56464  Sterimol/B2: 2.97084  Sterimol/B3: 2.98988
  Sterimol/B4: 6.82334  Sterimol/L: 17.1234 
 
 Surface and Volume Properties
  Accessible surface: 534.662  Positive charged surface: 279.628  Negative charged surface: 255.033  Volume: 265.75
  Hydrophobic surface: 384.9  Hydrophilic surface: 149.762
 
 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.