MMsINC Database Search


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MMsINC code: MMs01452235

Type: Neutral
Formula: C₂₀H₁₆FN₃O₅

SMILES:

Fc1ccc(NC(=O)CNC(=O)COC(=O)c2cc(O)nc3c2cccc3)cc1

InChI:

InChI=1/C20H16FN3O5/c21-12-5-7-13(8-6-12)23-18(26)10-22-19(27)11-29-20(28)15-9-17(25)24-16-4-2-1-3-14(15)16/h1-9H,10-11H2,(H,22,27)(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8574 kcal/mol

Physical Properties
Molecular Weight: 397.362 g/mol	logS: -4.76844	SlogP: 1.9912	Reactive groups: 0

Topological Properties
Globularity: 0.00710975	Sterimol/B1: 2.48866	Sterimol/B2: 2.56242	Sterimol/B3: 2.9355
Sterimol/B4: 7.93831	Sterimol/L: 22.0651

Surface and Volume Properties
Accessible surface: 667.521	Positive charged surface: 374.239	Negative charged surface: 287.747	Volume: 345.625
Hydrophobic surface: 450.903	Hydrophilic surface: 216.618

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.