MMsINC Database Search


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MMsINC code: MMs01904799

Type: Ionized
Formula: C₁₉H₁₃FNO₅-

SMILES:

Fc1ccccc1C\1N(C(=O)C(=O)/C/1=C(\O)/C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H14FNO5/c1-10(22)15-16(13-4-2-3-5-14(13)20)21(18(24)17(15)23)12-8-6-11(7-9-12)19(25)26/h2-9,16,22H,1H3,(H,25,26)/p-1/b15-10+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4265 kcal/mol

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

Topological Properties
Globularity: 0.173224	Sterimol/B1: 2.54418	Sterimol/B2: 2.88752	Sterimol/B3: 5.31234
Sterimol/B4: 8.36227	Sterimol/L: 14.9583

Surface and Volume Properties
Accessible surface: 546.261	Positive charged surface: 240.375	Negative charged surface: 305.885	Volume: 310
Hydrophobic surface: 363.316	Hydrophilic surface: 182.945

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:

MMs01904792
IBS-ZINC04888546