MMsINC Database Search


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MMsINC code: MMs00105307

Type: Tautomer
Formula: C₁₉H₁₆FNO₄

SMILES:

Fc1ccc(N2C(\C(=C(/O)\C)\C(=O)C2=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H16FNO4/c1-11(22)16-17(12-3-9-15(25-2)10-4-12)21(19(24)18(16)23)14-7-5-13(20)6-8-14/h3-10,17,22H,1-2H3/b16-11-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.821 kcal/mol

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

Topological Properties
Globularity: 0.178338	Sterimol/B1: 2.25871	Sterimol/B2: 3.47063	Sterimol/B3: 5.64257
Sterimol/B4: 8.40834	Sterimol/L: 13.3781

Surface and Volume Properties
Accessible surface: 541.595	Positive charged surface: 300.648	Negative charged surface: 240.947	Volume: 306.5
Hydrophobic surface: 421.146	Hydrophilic surface: 120.449

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

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Parent related molecule:

MMs00105304
ASINEX-ZINC00273549