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CHEMBLOCK-ZINC04576459

 MMsINC code: MMs00558375
Type: Ionized
Formula: C16H20BrN2O4+
SMILES:   Brc1ccc(cc1)C1N(CC[NH2+]CCO)C(=O)C(O)=C1C(=O)C
InChI:   InChI=1/C16H19BrN2O4/c1-10(21)13-14(11-2-4-12(17)5-3-11)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,14,18,20,22H,6-9H2,1H3/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=38.2527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.25 g/mol  logS: -2.73246  SlogP: 0.3847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108279  Sterimol/B1: 3.91325  Sterimol/B2: 3.94232  Sterimol/B3: 4.03774
  Sterimol/B4: 8.51133  Sterimol/L: 15.4461 
 
 Surface and Volume Properties
  Accessible surface: 593.981  Positive charged surface: 361.549  Negative charged surface: 232.432  Volume: 323.25
  Hydrophobic surface: 417.643  Hydrophilic surface: 176.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00558370
CHEMBLOCK-ZINC04576459