MMsINC Database Search


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MMsINC code: MMs00767272

Type: Neutral
Formula: C₁₄H₁₀BrNO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.61 kcal/mol

Physical Properties
Molecular Weight: 336.141 g/mol	logS: -4.05271	SlogP: 3.1052	Reactive groups: 0

Topological Properties
Globularity: 0.019079	Sterimol/B1: 2.13367	Sterimol/B2: 3.2022	Sterimol/B3: 3.61134
Sterimol/B4: 6.4685	Sterimol/L: 14.7766

Surface and Volume Properties
Accessible surface: 498.401	Positive charged surface: 228.36	Negative charged surface: 270.041	Volume: 258.375
Hydrophobic surface: 335.667	Hydrophilic surface: 162.734

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00767273
CHEMBRIDGE-ZINC04278530