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MMsINC code: MMs00412719

Type: Neutral
Formula: C₁₆H₁₃BrFNO₃

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)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2095 kcal/mol

Physical Properties
Molecular Weight: 366.186 g/mol	logS: -4.56204	SlogP: 3.6295	Reactive groups: 0

Topological Properties
Globularity: 0.159447	Sterimol/B1: 2.77794	Sterimol/B2: 3.41511	Sterimol/B3: 5.7998
Sterimol/B4: 7.97714	Sterimol/L: 13.7652

Surface and Volume Properties
Accessible surface: 557.627	Positive charged surface: 243.249	Negative charged surface: 314.377	Volume: 290.625
Hydrophobic surface: 442.365	Hydrophilic surface: 115.262

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00412720
ASINEX-ZINC04954401