MMsINC Database Search


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MMsINC code: MMs01525734

Type: Neutral
Formula: C₁₆H₁₃BrFNO₄

SMILES:

Brc1cc(F)c(NC(=O)COC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C16H13BrFNO4/c1-22-14-5-3-2-4-11(14)16(21)23-9-15(20)19-13-7-6-10(17)8-12(13)18/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2814 kcal/mol

Physical Properties
Molecular Weight: 382.185 g/mol	logS: -5.19879	SlogP: 3.3923	Reactive groups: 0

Topological Properties
Globularity: 0.0120201	Sterimol/B1: 2.56822	Sterimol/B2: 2.59118	Sterimol/B3: 2.79908
Sterimol/B4: 7.00519	Sterimol/L: 18.3935

Surface and Volume Properties
Accessible surface: 587.763	Positive charged surface: 310.645	Negative charged surface: 277.118	Volume: 299.75
Hydrophobic surface: 508.625	Hydrophilic surface: 79.138

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.