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MMsINC code: MMs00868942

Type: Neutral
Formula: C₁₁H₁₁BrN₂O₄

SMILES:

Brc1ccc(cc1)C(=O)NCC(=O)NCC(O)=O

InChI:

InChI=1/C11H11BrN2O4/c12-8-3-1-7(2-4-8)11(18)14-5-9(15)13-6-10(16)17/h1-4H,5-6H2,(H,13,15)(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5572 kcal/mol

Physical Properties
Molecular Weight: 315.123 g/mol	logS: -2.78981	SlogP: 0.3797	Reactive groups: 0

Topological Properties
Globularity: 0.00641176	Sterimol/B1: 2.37413	Sterimol/B2: 2.37682	Sterimol/B3: 2.83852
Sterimol/B4: 5.33292	Sterimol/L: 18.1504

Surface and Volume Properties
Accessible surface: 497.77	Positive charged surface: 242.71	Negative charged surface: 255.06	Volume: 240.75
Hydrophobic surface: 296.561	Hydrophilic surface: 201.209

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00868943
CHEMDIV-ZINC01840491