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MMsINC code: MMs00498151

Type: Ionized
Formula: C₁₆H₉BrNO₃-

SMILES:

Brc1ccc(cc1)C(=O)n1c2c(cc1C(=O)[O-])cccc2

InChI:

InChI=1/C16H10BrNO3/c17-12-7-5-10(6-8-12)15(19)18-13-4-2-1-3-11(13)9-14(18)16(20)21/h1-9H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7809 kcal/mol

Physical Properties
Molecular Weight: 343.156 g/mol	logS: -5.19716	SlogP: 2.4558	Reactive groups: 0

Topological Properties
Globularity: 0.0732319	Sterimol/B1: 3.14593	Sterimol/B2: 3.61591	Sterimol/B3: 4.26481
Sterimol/B4: 5.49493	Sterimol/L: 15.7373

Surface and Volume Properties
Accessible surface: 496.784	Positive charged surface: 184.084	Negative charged surface: 308.062	Volume: 271.75
Hydrophobic surface: 402.142	Hydrophilic surface: 94.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00498150
CHEMBLOCK-ZINC00105313