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CHEMBLOCK-ZINC04576461

 MMsINC code: MMs00558396
Type: Ionized
Formula: C16H20FN2O4+
SMILES:   Fc1cc(ccc1)C\1N(CC[NH2+]CCO)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C16H19FN2O4/c1-10(21)13-14(11-3-2-4-12(17)9-11)19(16(23)15(13)22)7-5-18-6-8-20/h2-4,9,14,18,20-21H,5-8H2,1H3/p+1/b13-10-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.344 g/mol  logS: -1.93705  SlogP: -0.2387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117304  Sterimol/B1: 2.69854  Sterimol/B2: 5.20896  Sterimol/B3: 5.3507
  Sterimol/B4: 5.86545  Sterimol/L: 14.8649 
 
 Surface and Volume Properties
  Accessible surface: 553.165  Positive charged surface: 353.723  Negative charged surface: 199.442  Volume: 300
  Hydrophobic surface: 366.664  Hydrophilic surface: 186.501
 
 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:


MMs00558388
CHEMBLOCK-ZINC04576461