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MMsINC code: MMs03913589

Type: Neutral
Formula: C₁₁H₁₁Br₂NO₄

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)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0542 kcal/mol

Physical Properties
Molecular Weight: 381.02 g/mol	logS: -3.41451	SlogP: 2.04897	Reactive groups: 0

Topological Properties
Globularity: 0.144597	Sterimol/B1: 2.04342	Sterimol/B2: 3.76718	Sterimol/B3: 4.31509
Sterimol/B4: 7.52936	Sterimol/L: 12.1162

Surface and Volume Properties
Accessible surface: 502.356	Positive charged surface: 198.815	Negative charged surface: 303.541	Volume: 260.75
Hydrophobic surface: 340.892	Hydrophilic surface: 161.464

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

MMs03913590
SIAL-ZINC00641405