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CHEMBLOCK-ZINC04576461

 MMsINC code: MMs00558393
Type: Ionized
Formula: C16H20FN2O4+
SMILES:   Fc1cc(ccc1)C1N(CC[NH2+]CCO)C(=O)C(O)=C1C(=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/h2-4,9,14,18,20,22H,5-8H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8883 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: 0.13257  Sterimol/B1: 2.57809  Sterimol/B2: 4.7851  Sterimol/B3: 5.46166
  Sterimol/B4: 6.53532  Sterimol/L: 15.174 
 
 Surface and Volume Properties
  Accessible surface: 559.033  Positive charged surface: 371.004  Negative charged surface: 188.029  Volume: 299.25
  Hydrophobic surface: 371.099  Hydrophilic surface: 187.934
 
 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