MMsINC Database Search


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MMsINC code: MMs00071426

Type: Tautomer
Formula: C₁₉H₁₆FNO₄

SMILES:

Fc1ccccc1C\1N(C)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1

InChI:

InChI=1/C19H16FNO4/c1-21-16(13-5-3-4-6-14(13)20)15(18(23)19(21)24)17(22)11-7-9-12(25-2)10-8-11/h3-10,16,22H,1-2H3/b17-15-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1506 kcal/mol

Physical Properties
Molecular Weight: 341.338 g/mol	logS: -4.20796	SlogP: 2.9813	Reactive groups: 1

Topological Properties
Globularity: 0.220638	Sterimol/B1: 3.17771	Sterimol/B2: 4.61857	Sterimol/B3: 6.00225
Sterimol/B4: 6.00399	Sterimol/L: 14.5159

Surface and Volume Properties
Accessible surface: 529.029	Positive charged surface: 338.316	Negative charged surface: 190.712	Volume: 308.125
Hydrophobic surface: 395.2	Hydrophilic surface: 133.829

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:

MMs00071424
ASINEX-ZINC00082243