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IBS-ZINC01761587

 MMsINC code: MMs01773160
Type: Ionized
Formula: C24H28FN2O4+
SMILES:   Fc1ccc(cc1)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ccc(OCCC)cc1
InChI:   InChI=1/C24H27FN2O4/c1-4-15-31-19-11-7-16(8-12-19)21-20(22(28)17-5-9-18(25)10-6-17)23(29)24(30)27(21)14-13-26(2)3/h5-12,21,29H,4,13-15H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.496 g/mol  logS: -4.61044  SlogP: 2.4328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218107  Sterimol/B1: 4.75988  Sterimol/B2: 5.69558  Sterimol/B3: 6.04071
  Sterimol/B4: 8.43046  Sterimol/L: 16.1116 
 
 Surface and Volume Properties
  Accessible surface: 736.739  Positive charged surface: 504.174  Negative charged surface: 232.565  Volume: 419.5
  Hydrophobic surface: 545.113  Hydrophilic surface: 191.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01773154
IBS-ZINC01761587