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MMsINC code: MMs03433797

Type: Neutral
Formula: C₁₄H₁₀BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C\c1occc1)\C(O)=O

InChI:

InChI=1/C14H10BrNO4/c15-10-5-3-9(4-6-10)13(17)16-12(14(18)19)8-11-2-1-7-20-11/h1-8H,(H,16,17)(H,18,19)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8775 kcal/mol

Physical Properties
Molecular Weight: 336.141 g/mol	logS: -4.70808	SlogP: 2.8976	Reactive groups: 0

Topological Properties
Globularity: 0.00859891	Sterimol/B1: 2.46334	Sterimol/B2: 3.27685	Sterimol/B3: 3.35104
Sterimol/B4: 5.00387	Sterimol/L: 17.4203

Surface and Volume Properties
Accessible surface: 516.371	Positive charged surface: 212.457	Negative charged surface: 303.914	Volume: 260.75
Hydrophobic surface: 408.714	Hydrophilic surface: 107.657

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03433798
PUBCHEM-ZINC05896573