MMsINC Database Search


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MMsINC code: MMs00105312

Type: Tautomer
Formula: C₁₉H₁₆FNO₄

SMILES:

Fc1ccc(N2C(\C(=C(\O)/C)\C(=O)C2=O)c2ccccc2OC)cc1

InChI:

InChI=1/C19H16FNO4/c1-11(22)16-17(14-5-3-4-6-15(14)25-2)21(19(24)18(16)23)13-9-7-12(20)8-10-13/h3-10,17,22H,1-2H3/b16-11+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.153 kcal/mol

Physical Properties
Molecular Weight: 341.338 g/mol	logS: -4.27128	SlogP: 3.4188	Reactive groups: 1

Topological Properties
Globularity: 0.183015	Sterimol/B1: 2.86603	Sterimol/B2: 4.01234	Sterimol/B3: 4.69133
Sterimol/B4: 7.90158	Sterimol/L: 13.3224

Surface and Volume Properties
Accessible surface: 529.035	Positive charged surface: 305.038	Negative charged surface: 223.998	Volume: 306
Hydrophobic surface: 438.876	Hydrophilic surface: 90.159

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:

MMs00105309
ASINEX-ZINC00273556