MMsINC Database Search


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MMsINC code: MMs01908667

Type: Ionized
Formula: C₂₀H₁₅FNO₅-

SMILES:

Fc1ccc(cc1)C1N(CC(=O)[O-])C(=O)C(O)=C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H16FNO5/c1-11-2-4-13(5-3-11)18(25)16-17(12-6-8-14(21)9-7-12)22(10-15(23)24)20(27)19(16)26/h2-9,17,26H,10H2,1H3,(H,23,24)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9589 kcal/mol

Physical Properties
Molecular Weight: 368.34 g/mol	logS: -4.88779	SlogP: 1.55782	Reactive groups: 1

Topological Properties
Globularity: 0.203517	Sterimol/B1: 3.29172	Sterimol/B2: 5.18787	Sterimol/B3: 5.60404
Sterimol/B4: 6.36725	Sterimol/L: 14.5091

Surface and Volume Properties
Accessible surface: 571.662	Positive charged surface: 294.34	Negative charged surface: 277.322	Volume: 326.25
Hydrophobic surface: 391.031	Hydrophilic surface: 180.631

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:

MMs01908661
IBS-ZINC04940542