MMsINC Database Search


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MMsINC code: MMs00559514

Type: Ionized
Formula: C₁₉H₁₉FNO₄-

SMILES:

Fc1ccc(cc1)C(=O)NC(CC(=O)[O-])c1ccc(OC(C)C)cc1

InChI:

InChI=1/C19H20FNO4/c1-12(2)25-16-9-5-13(6-10-16)17(11-18(22)23)21-19(24)14-3-7-15(20)8-4-14/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,23)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2219 kcal/mol

Physical Properties
Molecular Weight: 344.362 g/mol	logS: -4.4369	SlogP: 2.3195	Reactive groups: 0

Topological Properties
Globularity: 0.0943566	Sterimol/B1: 2.43286	Sterimol/B2: 3.60747	Sterimol/B3: 4.17268
Sterimol/B4: 9.4751	Sterimol/L: 16.379

Surface and Volume Properties
Accessible surface: 610.266	Positive charged surface: 332.137	Negative charged surface: 278.129	Volume: 324.5
Hydrophobic surface: 447.386	Hydrophilic surface: 162.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00559513
CHEMBLOCK-ZINC04581137