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MMsINC code: MMs03913590

Type: Ionized
Formula: C₁₁H₁₀Br₂NO₄-

SMILES:

Brc1cc(cc(Br)c1O)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C11H11Br2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7273 kcal/mol

Physical Properties
Molecular Weight: 380.012 g/mol	logS: -3.67496	SlogP: 0.71427	Reactive groups: 0

Topological Properties
Globularity: 0.176579	Sterimol/B1: 2.14516	Sterimol/B2: 3.5154	Sterimol/B3: 4.78946
Sterimol/B4: 7.76146	Sterimol/L: 11.847

Surface and Volume Properties
Accessible surface: 483.885	Positive charged surface: 167.875	Negative charged surface: 316.011	Volume: 256.625
Hydrophobic surface: 337.646	Hydrophilic surface: 146.239

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

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:

MMs03913589
SIAL-ZINC00641405