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IBS-ZINC01806838

 MMsINC code: MMs01776003
Type: Ionized
Formula: C24H28FN2O4+
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CC[NH+](C)C)C(=O)C\1=O)c1cc(OCCC)c
cc1
InChI:   InChI=1/C24H27FN2O4/c1-4-14-31-19-7-5-6-17(15-19)21-20(22(28)16-8-10-18(25)11-9-16)23(29)24(30)27(21)13-12-26(2)3/h5-11,15,21,28H,4,12-14H2,1-3H3/p+1/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.496 g/mol  logS: -4.61044  SlogP: 2.2762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144922  Sterimol/B1: 2.8374  Sterimol/B2: 3.35543  Sterimol/B3: 5.73173
  Sterimol/B4: 11.4135  Sterimol/L: 17.7073 
 
 Surface and Volume Properties
  Accessible surface: 746.615  Positive charged surface: 516.72  Negative charged surface: 229.895  Volume: 418.75
  Hydrophobic surface: 562.983  Hydrophilic surface: 183.632
 
 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:


MMs01775997
IBS-ZINC01806838