MMsINC Database Search


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MMsINC code: MMs00538538

Type: Ionized
Formula: C₁₉H₁₉FNO₄-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8245 kcal/mol

Physical Properties
Molecular Weight: 344.362 g/mol	logS: -4.31146	SlogP: 2.3211	Reactive groups: 0

Topological Properties
Globularity: 0.0822599	Sterimol/B1: 3.18867	Sterimol/B2: 3.70782	Sterimol/B3: 4.83609
Sterimol/B4: 7.83115	Sterimol/L: 17.9584

Surface and Volume Properties
Accessible surface: 619.189	Positive charged surface: 342.515	Negative charged surface: 276.674	Volume: 324.625
Hydrophobic surface: 472.974	Hydrophilic surface: 146.215

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:

MMs00538537
CHEMBLOCK-ZINC03623659