MMsINC Database Search


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MMsINC code: MMs00538680

Type: Ionized
Formula: C₁₉H₁₉FNO₄-

SMILES:

Fc1ccc(cc1)CC(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C19H20FNO4/c1-2-25-16-9-5-14(6-10-16)17(12-19(23)24)21-18(22)11-13-3-7-15(20)8-4-13/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1477 kcal/mol

Physical Properties
Molecular Weight: 344.362 g/mol	logS: -4.17116	SlogP: 1.85987	Reactive groups: 0

Topological Properties
Globularity: 0.0809289	Sterimol/B1: 3.38091	Sterimol/B2: 3.5732	Sterimol/B3: 3.73684
Sterimol/B4: 9.18344	Sterimol/L: 15.9097

Surface and Volume Properties
Accessible surface: 610.27	Positive charged surface: 346.837	Negative charged surface: 263.432	Volume: 326.625
Hydrophobic surface: 462.668	Hydrophilic surface: 147.602

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:

MMs00538679
CHEMBLOCK-ZINC03624349