MMsINC Database Search


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MMsINC code: MMs00455772

Type: Neutral
Formula: C₁₉H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)NC(CCC(=O)N)C(OCc1ccccc1)=O

InChI:

InChI=1/C19H19FN2O4/c20-15-8-6-14(7-9-15)18(24)22-16(10-11-17(21)23)19(25)26-12-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H2,21,23)(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6397 kcal/mol

Physical Properties
Molecular Weight: 358.369 g/mol	logS: -4.36431	SlogP: 2.1994	Reactive groups: 0

Topological Properties
Globularity: 0.0602578	Sterimol/B1: 3.33876	Sterimol/B2: 3.90022	Sterimol/B3: 4.30339
Sterimol/B4: 6.96952	Sterimol/L: 18.6525

Surface and Volume Properties
Accessible surface: 641.452	Positive charged surface: 360.915	Negative charged surface: 280.537	Volume: 327.75
Hydrophobic surface: 467.214	Hydrophilic surface: 174.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.