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MMsINC code: MMs00401482

Type: Tautomer
Formula: C₂₀H₁₈FNO₄

SMILES:

Fc1cc(ccc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(/O)\c1ccccc1

InChI:

InChI=1/C20H18FNO4/c1-26-11-10-22-17(14-8-5-9-15(21)12-14)16(19(24)20(22)25)18(23)13-6-3-2-4-7-13/h2-9,12,17,23H,10-11H2,1H3/b18-16-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0717 kcal/mol

Physical Properties
Molecular Weight: 355.365 g/mol	logS: -4.30022	SlogP: 2.9893	Reactive groups: 1

Topological Properties
Globularity: 0.272116	Sterimol/B1: 2.74367	Sterimol/B2: 3.25415	Sterimol/B3: 6.25293
Sterimol/B4: 7.37511	Sterimol/L: 14.3005

Surface and Volume Properties
Accessible surface: 562.738	Positive charged surface: 356.669	Negative charged surface: 206.07	Volume: 326.625
Hydrophobic surface: 448.722	Hydrophilic surface: 114.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00401479
ASINEX-ZINC04906483