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PUBCHEM-ZINC03678551

 MMsINC code: MMs03040051
Type: Ionized
Formula: C20H20FN2O3+
SMILES:   Fc1cc(C2[NH2+]C(Cc3c2[nH]c2c3cccc2)C(OC)=O)c(OC)cc1
InChI:   InChI=1/C20H19FN2O3/c1-25-17-8-7-11(21)9-14(17)19-18-13(10-16(23-19)20(24)26-2)12-5-3-4-6-15(12)22-18/h3-9,16,19,22-23H,10H2,1-2H3/p+1/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.389 g/mol  logS: -4.24911  SlogP: 2.16157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136054  Sterimol/B1: 2.50854  Sterimol/B2: 5.26515  Sterimol/B3: 5.30912
  Sterimol/B4: 7.0043  Sterimol/L: 14.2815 
 
 Surface and Volume Properties
  Accessible surface: 598.925  Positive charged surface: 414.411  Negative charged surface: 180.354  Volume: 332.375
  Hydrophobic surface: 533.928  Hydrophilic surface: 64.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03040050
PUBCHEM-ZINC03678551