MMsINC Database Search


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MMsINC code: MMs00598309

Type: Neutral
Formula: C₁₉H₁₆FNO₄

SMILES:

Fc1cc(ccc1)C1N(C)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H16FNO4/c1-21-16(12-4-3-5-13(20)10-12)15(18(23)19(21)24)17(22)11-6-8-14(25-2)9-7-11/h3-10,16,23H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6783 kcal/mol

Physical Properties
Molecular Weight: 341.338 g/mol	logS: -4.20796	SlogP: 3.1379	Reactive groups: 1

Topological Properties
Globularity: 0.201917	Sterimol/B1: 2.2423	Sterimol/B2: 3.57427	Sterimol/B3: 6.57326
Sterimol/B4: 7.31022	Sterimol/L: 14.9439

Surface and Volume Properties
Accessible surface: 566.932	Positive charged surface: 343.332	Negative charged surface: 223.6	Volume: 309.75
Hydrophobic surface: 446.743	Hydrophilic surface: 120.189

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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Ions/Tautomers related molecules

MMs00598312
CHEMBRIDGE-ZINC00251826