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MMsINC code: MMs00915635

Type: Ionized
Formula: C₁₉H₁₆FN₂O₃-

SMILES:

Fc1cc(NC(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)ccc1C

InChI:

InChI=1/C19H17FN2O3/c1-11-7-8-12(9-15(11)20)21-17(23)10-14-13-5-3-4-6-16(13)22(2)18(14)19(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2305 kcal/mol

Physical Properties
Molecular Weight: 339.346 g/mol	logS: -4.43847	SlogP: 2.52969	Reactive groups: 0

Topological Properties
Globularity: 0.0968837	Sterimol/B1: 2.2979	Sterimol/B2: 4.87478	Sterimol/B3: 5.31274
Sterimol/B4: 5.52432	Sterimol/L: 16.1065

Surface and Volume Properties
Accessible surface: 557.602	Positive charged surface: 311.869	Negative charged surface: 241.101	Volume: 311.125
Hydrophobic surface: 467.402	Hydrophilic surface: 90.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00915634
CHEMDIV-ZINC03660265