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PUBCHEM-ZINC05552004

 MMsINC code: MMs03304970
Type: Ionized
Formula: C21H29FN3O4+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CC(O)COc2c(CO)c(cnc2C)CO)cc1
InChI:   InChI=1/C21H28FN3O4/c1-15-21(20(13-27)16(12-26)10-23-15)29-14-19(28)11-24-6-8-25(9-7-24)18-4-2-17(22)3-5-18/h2-5,10,19,26-28H,6-9,11-14H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.478 g/mol  logS: -1.86908  SlogP: 0.19132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456338  Sterimol/B1: 2.5245  Sterimol/B2: 2.54557  Sterimol/B3: 5.03248
  Sterimol/B4: 7.2525  Sterimol/L: 21.2757 
 
 Surface and Volume Properties
  Accessible surface: 686.564  Positive charged surface: 502.077  Negative charged surface: 184.487  Volume: 393.375
  Hydrophobic surface: 507.419  Hydrophilic surface: 179.145
 
 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:


MMs03304969
PUBCHEM-ZINC05552004