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MMsINC code: MMs00159652

Type: Tautomer
Formula: C₁₉H₁₆FNO₅

SMILES:

Fc1ccccc1C\1NC(=O)C(=O)/C/1=C(/O)\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H16FNO5/c1-25-13-8-7-10(9-14(13)26-2)17(22)15-16(21-19(24)18(15)23)11-5-3-4-6-12(11)20/h3-9,16,22H,1-2H3,(H,21,24)/b17-15-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.355 kcal/mol

Physical Properties
Molecular Weight: 357.337 g/mol	logS: -4.36433	SlogP: 2.6477	Reactive groups: 1

Topological Properties
Globularity: 0.398206	Sterimol/B1: 2.55519	Sterimol/B2: 2.56995	Sterimol/B3: 7.02678
Sterimol/B4: 7.12636	Sterimol/L: 14.0941

Surface and Volume Properties
Accessible surface: 545.075	Positive charged surface: 345.414	Negative charged surface: 199.661	Volume: 312.625
Hydrophobic surface: 380.436	Hydrophilic surface: 164.639

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00159651
ASINEX-ZINC00779889