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MMsINC code: MMs00502175

Type: Neutral
Formula: C₁₆H₁₄BrNO₃

SMILES:

Brc1ccc(NC(CC(=O)c2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C16H14BrNO3/c17-12-6-8-13(9-7-12)18-14(16(20)21)10-15(19)11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4102 kcal/mol

Physical Properties
Molecular Weight: 348.196 g/mol	logS: -4.24874	SlogP: 3.5872	Reactive groups: 0

Topological Properties
Globularity: 0.0670303	Sterimol/B1: 3.41771	Sterimol/B2: 3.50803	Sterimol/B3: 3.65309
Sterimol/B4: 6.78079	Sterimol/L: 16.935

Surface and Volume Properties
Accessible surface: 548.378	Positive charged surface: 249.184	Negative charged surface: 299.194	Volume: 289.5
Hydrophobic surface: 429.432	Hydrophilic surface: 118.946

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

MMs00502176
CHEMBLOCK-ZINC00194167