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MMsINC code: MMs00373818

Type: Neutral
Formula: C₁₉H₁₇FN₂O₆

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc(OC)c(NC(=O)\C=C\C(O)=O)cc1OC

InChI:

InChI=1/C19H17FN2O6/c1-27-15-10-14(22-19(26)11-4-3-5-12(20)8-11)16(28-2)9-13(15)21-17(23)6-7-18(24)25/h3-10H,1-2H3,(H,21,23)(H,22,26)(H,24,25)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.083 kcal/mol

Physical Properties
Molecular Weight: 388.351 g/mol	logS: -4.45436	SlogP: 2.6745	Reactive groups: 0

Topological Properties
Globularity: 0.0209101	Sterimol/B1: 2.37626	Sterimol/B2: 2.47735	Sterimol/B3: 3.43737
Sterimol/B4: 9.72197	Sterimol/L: 20.7395

Surface and Volume Properties
Accessible surface: 649.215	Positive charged surface: 403.922	Negative charged surface: 245.293	Volume: 340.375
Hydrophobic surface: 461.173	Hydrophilic surface: 188.042

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00373819
ASINEX-ZINC04817576