MMsINC Database Search


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MMsINC code: MMs01514838

Type: Neutral
Formula: C₁₆H₁₂BrF₂NO₄

SMILES:

Brc1ccc(NC(=O)COC(=O)c2ccccc2OC(F)F)cc1

InChI:

InChI=1/C16H12BrF2NO4/c17-10-5-7-11(8-6-10)20-14(21)9-23-15(22)12-3-1-2-4-13(12)24-16(18)19/h1-8,16H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7636 kcal/mol

Physical Properties
Molecular Weight: 400.175 g/mol	logS: -4.98768	SlogP: 4.2659	Reactive groups: 0

Topological Properties
Globularity: 0.0132366	Sterimol/B1: 2.42886	Sterimol/B2: 2.54395	Sterimol/B3: 2.98343
Sterimol/B4: 7.03036	Sterimol/L: 18.554

Surface and Volume Properties
Accessible surface: 590.348	Positive charged surface: 270.258	Negative charged surface: 320.09	Volume: 304
Hydrophobic surface: 433.2	Hydrophilic surface: 157.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.