MMsINC Database Search


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MMsINC code: MMs00187317

Type: Neutral
Formula: C₁₅H₁₁Br₂NO₄

SMILES:

Brc1cc(NC(=O)c2ccc(OC(=O)C)cc2)cc(Br)c1O

InChI:

InChI=1/C15H11Br2NO4/c1-8(19)22-11-4-2-9(3-5-11)15(21)18-10-6-12(16)14(20)13(17)7-10/h2-7,20H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9183 kcal/mol

Physical Properties
Molecular Weight: 429.064 g/mol	logS: -5.52722	SlogP: 4.0948	Reactive groups: 0

Topological Properties
Globularity: 0.0150704	Sterimol/B1: 2.99719	Sterimol/B2: 3.0596	Sterimol/B3: 4.47036
Sterimol/B4: 5.36407	Sterimol/L: 17.8662

Surface and Volume Properties
Accessible surface: 580.899	Positive charged surface: 231.82	Negative charged surface: 349.079	Volume: 304.5
Hydrophobic surface: 467.531	Hydrophilic surface: 113.368

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.