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MMsINC code: MMs00533103

Type: Ionized
Formula: C₂₁H₂₂FN₂O₄+

SMILES:

Fc1ccc(cc1)C1N(CC[NH2+]CCO)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21FN2O4/c22-16-8-6-14(7-9-16)18-17(19(26)15-4-2-1-3-5-15)20(27)21(28)24(18)12-10-23-11-13-25/h1-9,18,23,25,27H,10-13H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3901 kcal/mol

Physical Properties
Molecular Weight: 385.415 g/mol	logS: -3.69759	SlogP: 1.0552	Reactive groups: 1

Topological Properties
Globularity: 0.147483	Sterimol/B1: 2.718	Sterimol/B2: 5.77046	Sterimol/B3: 5.88795
Sterimol/B4: 6.39294	Sterimol/L: 16.496

Surface and Volume Properties
Accessible surface: 632.763	Positive charged surface: 409.351	Negative charged surface: 223.412	Volume: 363.625
Hydrophobic surface: 451.223	Hydrophilic surface: 181.54

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00533098
CHEMBLOCK-ZINC02601148