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PUBCHEM-ZINC03766484

 MMsINC code: MMs03074928
Type: Ionized
Formula: C22H24FN2O5+
SMILES:   Fc1ccccc1C\1N(CC[NH2+]CCO)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1
InChI:   InChI=1/C22H23FN2O5/c1-30-15-8-6-14(7-9-15)20(27)18-19(16-4-2-3-5-17(16)23)25(22(29)21(18)28)12-10-24-11-13-26/h2-9,19,24,26-27H,10-13H2,1H3/p+1/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.441 g/mol  logS: -3.74797  SlogP: 0.9072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116013  Sterimol/B1: 2.32451  Sterimol/B2: 4.08279  Sterimol/B3: 5.39006
  Sterimol/B4: 9.00061  Sterimol/L: 17.0499 
 
 Surface and Volume Properties
  Accessible surface: 655.072  Positive charged surface: 458.438  Negative charged surface: 196.635  Volume: 389
  Hydrophobic surface: 461.44  Hydrophilic surface: 193.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03074922
PUBCHEM-ZINC03766484