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MMsINC code: MMs00752426

Type: Ionized
Formula: C₁₇H₁₅BrNO₄-

SMILES:

Brc1ccc(OCC(=O)NC(Cc2ccccc2)C(=O)[O-])cc1

InChI:

InChI=1/C17H16BrNO4/c18-13-6-8-14(9-7-13)23-11-16(20)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6805 kcal/mol

Physical Properties
Molecular Weight: 377.214 g/mol	logS: -4.78388	SlogP: 1.30527	Reactive groups: 0

Topological Properties
Globularity: 0.0816395	Sterimol/B1: 2.56423	Sterimol/B2: 3.43968	Sterimol/B3: 3.66817
Sterimol/B4: 9.05836	Sterimol/L: 16.0067

Surface and Volume Properties
Accessible surface: 593.307	Positive charged surface: 272.326	Negative charged surface: 320.982	Volume: 314.625
Hydrophobic surface: 472.682	Hydrophilic surface: 120.625

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

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Parent related molecule:

MMs00752425
CHEMBRIDGE-ZINC03109919