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MMsINC code: MMs00492560

Type: Ionized
Formula: C₁₇H₁₂FN₂O₄-

SMILES:

Fc1ccc(NC2CC(=O)N(C2=O)c2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C17H13FN2O4/c18-11-3-5-12(6-4-11)19-14-9-15(21)20(16(14)22)13-7-1-10(2-8-13)17(23)24/h1-8,14,19H,9H2,(H,23,24)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6499 kcal/mol

Physical Properties
Molecular Weight: 327.291 g/mol	logS: -4.01468	SlogP: 0.9332	Reactive groups: 0

Topological Properties
Globularity: 0.0751942	Sterimol/B1: 3.10703	Sterimol/B2: 3.17686	Sterimol/B3: 4.02342
Sterimol/B4: 6.61834	Sterimol/L: 16.6248

Surface and Volume Properties
Accessible surface: 534.902	Positive charged surface: 249.207	Negative charged surface: 285.695	Volume: 282.625
Hydrophobic surface: 372.457	Hydrophilic surface: 162.445

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:

MMs00492559
CHEMBLOCK-ZINC00062498