MMsINC Database Search


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MMsINC code: MMs01358287

Type: Neutral
Formula: C₁₉H₁₅FN₂O₄

SMILES:

Fc1cc(ccc1)C(=O)NCC(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C19H15FN2O4/c20-13-5-3-4-12(8-13)19(25)22-10-18(24)26-11-17(23)15-9-21-16-7-2-1-6-14(15)16/h1-9,21H,10-11H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2656 kcal/mol

Physical Properties
Molecular Weight: 354.337 g/mol	logS: -4.62331	SlogP: 2.4629	Reactive groups: 1

Topological Properties
Globularity: 0.00244161	Sterimol/B1: 2.37402	Sterimol/B2: 2.37673	Sterimol/B3: 2.54203
Sterimol/B4: 6.09817	Sterimol/L: 21.2336

Surface and Volume Properties
Accessible surface: 618.336	Positive charged surface: 319.597	Negative charged surface: 292.896	Volume: 317.25
Hydrophobic surface: 450.187	Hydrophilic surface: 168.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.