MMsINC Database Search


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MMsINC code: MMs00690201

Type: Ionized
Formula: C₁₉H₁₃FNO₅-

SMILES:

Fc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(/O)\C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H14FNO5/c1-10(22)15-16(11-2-6-13(20)7-3-11)21(18(24)17(15)23)14-8-4-12(5-9-14)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)=71.8704 kcal/mol

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

Topological Properties
Globularity: 0.188081	Sterimol/B1: 2.25009	Sterimol/B2: 4.87996	Sterimol/B3: 6.24711
Sterimol/B4: 6.31323	Sterimol/L: 14.5229

Surface and Volume Properties
Accessible surface: 543.539	Positive charged surface: 236.396	Negative charged surface: 307.143	Volume: 309.375
Hydrophobic surface: 348.415	Hydrophilic surface: 195.124

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:

MMs00690195
CHEMBRIDGE-ZINC01220373