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MMsINC code: MMs00412718

Type: Ionized
Formula: C₁₆H₁₂BrFNO₃-

SMILES:

Brc1cc(ccc1)C(=O)NC(CC(=O)[O-])c1ccc(F)cc1

InChI:

InChI=1/C16H13BrFNO3/c17-12-3-1-2-11(8-12)16(22)19-14(9-15(20)21)10-4-6-13(18)7-5-10/h1-8,14H,9H2,(H,19,22)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0154 kcal/mol

Physical Properties
Molecular Weight: 365.178 g/mol	logS: -4.82249	SlogP: 2.2948	Reactive groups: 0

Topological Properties
Globularity: 0.158568	Sterimol/B1: 2.70262	Sterimol/B2: 3.03796	Sterimol/B3: 5.64701
Sterimol/B4: 7.73329	Sterimol/L: 13.7692

Surface and Volume Properties
Accessible surface: 542.309	Positive charged surface: 219.781	Negative charged surface: 322.527	Volume: 289.5
Hydrophobic surface: 434.714	Hydrophilic surface: 107.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00412717
ASINEX-ZINC04954399