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NCID-ZINC01619979

MMsINC code: MMs02268281

Type: Ionized
Formula: C₁₉H₁₄FN₂O₄-

SMILES:

Fc1ccc(cc1)\C=C/1\NC(=O)N(C(Cc2ccccc2)C(=O)[O-])C\1=O

InChI:

InChI=1/C19H15FN2O4/c20-14-8-6-13(7-9-14)10-15-17(23)22(19(26)21-15)16(18(24)25)11-12-4-2-1-3-5-12/h1-10,16H,11H2,(H,21,26)(H,24,25)/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)=48.1509 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.329 g/mol	logS: -4.7544	SlogP: 1.07957	Reactive groups: 0

Topological Properties
Globularity: 0.112793	Sterimol/B1: 2.55017	Sterimol/B2: 3.78528	Sterimol/B3: 4.22332
Sterimol/B4: 9.17216	Sterimol/L: 14.54

Surface and Volume Properties
Accessible surface: 579.467	Positive charged surface: 282.336	Negative charged surface: 297.131	Volume: 314
Hydrophobic surface: 422.859	Hydrophilic surface: 156.608

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

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Parent related molecule:

MMs02268280
NCID-ZINC01619979