MMsINC Database Search


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MMsINC code: MMs01764489

Type: Ionized
Formula: C₁₉H₁₃FNO₅-

SMILES:

Fc1ccccc1C\1N(C(=O)C(=O)/C/1=C(/O)\C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H14FNO5/c1-10(22)15-16(13-7-2-3-8-14(13)20)21(18(24)17(15)23)12-6-4-5-11(9-12)19(25)26/h2-9,16,22H,1H3,(H,25,26)/p-1/b15-10-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3701 kcal/mol

Physical Properties
Molecular Weight: 354.313 g/mol	logS: -4.45075	SlogP: 1.7737	Reactive groups: 1

Topological Properties
Globularity: 0.195108	Sterimol/B1: 2.16908	Sterimol/B2: 4.27702	Sterimol/B3: 6.24495
Sterimol/B4: 6.58506	Sterimol/L: 14.3918

Surface and Volume Properties
Accessible surface: 542.392	Positive charged surface: 232.516	Negative charged surface: 309.876	Volume: 309.5
Hydrophobic surface: 345.559	Hydrophilic surface: 196.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01764481
IBS-ZINC01253539