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MMsINC code: MMs00533109

Type: Tautomer
Formula: C₂₁H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)C\1N(CCNCCO)C(=O)C(=O)/C/1=C(\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/h1-9,18,23,25-26H,10-13H2/b19-17+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.95 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -3.72198	SlogP: 1.9248	Reactive groups: 1

Topological Properties
Globularity: 0.104164	Sterimol/B1: 2.2166	Sterimol/B2: 3.72981	Sterimol/B3: 4.21411
Sterimol/B4: 9.13663	Sterimol/L: 18.1139

Surface and Volume Properties
Accessible surface: 645.879	Positive charged surface: 392.686	Negative charged surface: 253.193	Volume: 356
Hydrophobic surface: 489.45	Hydrophilic surface: 156.429

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:

MMs00533106
CHEMBLOCK-ZINC02601149