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CHEMBLOCK-ZINC04653653

 MMsINC code: MMs00567903
Type: Ionized
Formula: C15H20N3O5+
SMILES:   O(C(=O)CC([NH+]1CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C15H19N3O5/c1-23-14(19)10-13(17-8-2-3-9-17)15(20)16-11-4-6-12(7-5-11)18(21)22/h4-7,13H,2-3,8-10H2,1H3,(H,16,20)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=56.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -3.09317  SlogP: 0.1437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119505  Sterimol/B1: 2.43414  Sterimol/B2: 3.25861  Sterimol/B3: 4.42686
  Sterimol/B4: 9.31264  Sterimol/L: 16.2933 
 
 Surface and Volume Properties
  Accessible surface: 566.984  Positive charged surface: 364.977  Negative charged surface: 202.007  Volume: 297.5
  Hydrophobic surface: 423.658  Hydrophilic surface: 143.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs00567902
CHEMBLOCK-ZINC04653653