MMsINC Database Search


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MMsINC code: MMs00533715

Type: Ionized
Formula: C₁₆H₁₃BrNO₃-

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)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5205 kcal/mol

Physical Properties
Molecular Weight: 347.188 g/mol	logS: -4.50919	SlogP: 2.2525	Reactive groups: 0

Topological Properties
Globularity: 0.296417	Sterimol/B1: 2.98668	Sterimol/B2: 3.48882	Sterimol/B3: 4.65537
Sterimol/B4: 8.77431	Sterimol/L: 12.3894

Surface and Volume Properties
Accessible surface: 509.46	Positive charged surface: 220.45	Negative charged surface: 289.01	Volume: 289.625
Hydrophobic surface: 389.183	Hydrophilic surface: 120.277

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:

MMs00533714
CHEMBLOCK-ZINC02819223