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MMsINC code: MMs00767273

Type: Ionized
Formula: C₁₄H₉BrNO₄-

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C14H10BrNO4/c15-9-3-1-2-8(6-9)13(18)16-12-5-4-10(17)7-11(12)14(19)20/h1-7,17H,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4593 kcal/mol

Physical Properties
Molecular Weight: 335.133 g/mol	logS: -4.31316	SlogP: 1.7705	Reactive groups: 0

Topological Properties
Globularity: 0.0173848	Sterimol/B1: 2.097	Sterimol/B2: 3.04718	Sterimol/B3: 3.70438
Sterimol/B4: 6.02255	Sterimol/L: 14.878

Surface and Volume Properties
Accessible surface: 492.49	Positive charged surface: 194.36	Negative charged surface: 298.13	Volume: 257.125
Hydrophobic surface: 341.09	Hydrophilic surface: 151.4

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

MMs00767272
CHEMBRIDGE-ZINC04278530