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MMsINC code: MMs00643469

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6807 kcal/mol

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

Topological Properties
Globularity: 0.0805023	Sterimol/B1: 2.56452	Sterimol/B2: 3.43826	Sterimol/B3: 3.66628
Sterimol/B4: 9.061	Sterimol/L: 15.9993

Surface and Volume Properties
Accessible surface: 590.558	Positive charged surface: 270.164	Negative charged surface: 320.394	Volume: 313.875
Hydrophobic surface: 468.463	Hydrophilic surface: 122.095

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:

MMs00643468
CHEMBRIDGE-ZINC00754458