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MMsINC code: MMs00533099

Type: Tautomer
Formula: C₂₁H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)C1N(CCNCCO)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/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0396 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -3.72198	SlogP: 2.0814	Reactive groups: 1

Topological Properties
Globularity: 0.136873	Sterimol/B1: 2.64854	Sterimol/B2: 4.96102	Sterimol/B3: 6.20624
Sterimol/B4: 6.24459	Sterimol/L: 17.477

Surface and Volume Properties
Accessible surface: 637.684	Positive charged surface: 391.269	Negative charged surface: 246.415	Volume: 357.375
Hydrophobic surface: 462.611	Hydrophilic surface: 175.073

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

MMs00533098
CHEMBLOCK-ZINC02601148