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MMsINC code: MMs01516452

Type: Ionized
Formula: C₁₇H₁₄FN₂O₅-

SMILES:

Fc1ccccc1OCC(=O)N\N=C\c1ccc(OCC(=O)[O-])cc1

InChI:

InChI=1/C17H15FN2O5/c18-14-3-1-2-4-15(14)25-10-16(21)20-19-9-12-5-7-13(8-6-12)24-11-17(22)23/h1-9H,10-11H2,(H,20,21)(H,22,23)/p-1/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.269 kcal/mol

Physical Properties
Molecular Weight: 345.306 g/mol	logS: -4.21662	SlogP: 0.4835	Reactive groups: 0

Topological Properties
Globularity: 0.00451017	Sterimol/B1: 2.9533	Sterimol/B2: 2.95346	Sterimol/B3: 3.30852
Sterimol/B4: 5.41334	Sterimol/L: 22.2218

Surface and Volume Properties
Accessible surface: 625	Positive charged surface: 327.084	Negative charged surface: 297.916	Volume: 308.125
Hydrophobic surface: 427.448	Hydrophilic surface: 197.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01516451
ENAMINE-ZINC03578280