MMsINC Database Search


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MMsINC code: MMs03569871

Type: Neutral
Formula: C₉H₇Br₂NO₃

SMILES:

Brc1cc(Br)cc(C(O)=O)c1NC(=O)C

InChI:

InChI=1/C9H7Br2NO3/c1-4(13)12-8-6(9(14)15)2-5(10)3-7(8)11/h2-3H,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7349 kcal/mol

Physical Properties
Molecular Weight: 336.967 g/mol	logS: -3.74451	SlogP: 2.8682	Reactive groups: 0

Topological Properties
Globularity: 0.0465591	Sterimol/B1: 2.8959	Sterimol/B2: 2.9746	Sterimol/B3: 5.07454
Sterimol/B4: 5.37783	Sterimol/L: 12.3752

Surface and Volume Properties
Accessible surface: 429.705	Positive charged surface: 160.66	Negative charged surface: 269.044	Volume: 217.625
Hydrophobic surface: 307.608	Hydrophilic surface: 122.097

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

MMs03569872
PUBCHEM-ZINC06158782